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

• ChemBase编号: 630020
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCc1cccc(n1)C)ncn2)NC1CC1
• InChI: InChI=1S/C18H19N5OS/c1-10-4-3-5-13(22-10)8-19-16-14-11(2)15(17(24)23-12-6-7-12)25-18(14)21-9-20-16/h3-5,9,12H,6-8H2,1-2H3,(H,23,24)(H,19,20,21)
• InChIKey: CJHAIZHHSBMGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-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: 14.728727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.249759
• LogD (pH = 7.4): 2.2656367
• Log P: 2.2658424
• 摩尔折射率: 99.0589 cm^3
• 极化性: 36.911186 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -5.16
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5