4-(cyclopropylamino)-5-methyl-N-[phenyl(pyridin-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 407238
• 分子式: C23H21N5OS
• 平均质量: 415.51074
• 单一同位素质量: 415.14668132
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H21N5OS/c1-14-18-21(27-17-7-8-17)25-13-26-23(18)30-20(14)22(29)28-19(15-5-3-2-4-6-15)16-9-11-24-12-10-16/h2-6,9-13,17,19H,7-8H2,1H3,(H,28,29)(H,25,26,27)
• InChIKey: COJAPKLHFJRQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylamino)-5-methyl-N-[phenyl(pyridin-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(cyclopropylamino)-5-methyl-N-[phenyl(pyridin-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(cyclopropylamino)-5-methyl-N-[phenyl(4-pyridinyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7294903
• LogD (pH = 7.4): 3.8356595
• Log P: 3.8372405
• 摩尔折射率: 119.2724 cm^3
• 极化性: 44.720367 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: 3.45
• LOG S: -6.04
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6