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

• ChemBase编号: 573875
• 分子式: C26H29N5OS
• 平均质量: 459.60636
• 单一同位素质量: 459.20928157
• SMILES: c12c(c(sc1ncnc2N(CCc1ncccc1)C)C(=O)NCC1C2C3(CC3)C(C=C2)C1)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)NCC1CC2C3(C1C=C2)CC3)CCc1ccccn1
• InChI: InChI=1S/C26H29N5OS/c1-16-21-23(31(2)12-8-19-5-3-4-11-27-19)29-15-30-25(21)33-22(16)24(32)28-14-17-13-18-6-7-20(17)26(18)9-10-26/h3-7,11,15,17-18,20H,8-10,12-14H2,1-2H3,(H,28,32)
• InChIKey: CBPFNMZGGUGMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-{methyl[2-(2-pyridinyl)ethyl]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: 14.621394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.835159
• LogD (pH = 7.4): 4.0783477
• Log P: 4.0826316
• 摩尔折射率: 132.9675 cm^3
• 极化性: 49.933952 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.71
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7