N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 739816
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H27N5OS/c1-15-7-6-10-18(28-15)13-25-21-19-16(2)20(30-23(19)27-14-26-21)22(29)24-12-11-17-8-4-3-5-9-17/h6-8,10,14H,3-5,9,11-13H2,1-2H3,(H,24,29)(H,25,26,27)
• InChIKey: NOTXWKPHNXDUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-methyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.619225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8595102
• LogD (pH = 7.4): 3.8753908
• Log P: 3.8755965
• 摩尔折射率: 123.1207 cm^3
• 极化性: 45.86376 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 4.42
• LOG S: -6.86
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7