5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 406621
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: C12(C3C=CC2CC3CNC(=O)c2c(c3c(s2)ncnc3NCc2nc(ccc2)C)C)CC1
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C25H27N5OS/c1-14-4-3-5-18(30-14)12-26-22-20-15(2)21(32-24(20)29-13-28-22)23(31)27-11-16-10-17-6-7-19(16)25(17)8-9-25/h3-7,13,16-17,19H,8-12H2,1-2H3,(H,27,31)(H,26,28,29)
• InChIKey: AWWZNUKTVZPXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.619497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3256369
• LogD (pH = 7.4): 3.3415177
• Log P: 3.3417234
• 摩尔折射率: 128.6248 cm^3
• 极化性: 48.091244 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -6.93
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6