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

• ChemBase编号: 433221
• 分子式: C24H23N5OS
• 平均质量: 429.53732
• 单一同位素质量: 429.16233138
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1sc2c(c1C)c(ncn2)NC1CC1
• InChI: InChI=1S/C24H23N5OS/c1-14-3-5-16(6-4-14)20(17-9-11-25-12-10-17)29-23(30)21-15(2)19-22(28-18-7-8-18)26-13-27-24(19)31-21/h3-6,9-13,18,20H,7-8H2,1-2H3,(H,29,30)(H,26,27,28)
• InChIKey: CVGDLWLDXCZWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.242912
• LogD (pH = 7.4): 4.349081
• Log P: 4.3506618
• 摩尔折射率: 124.3136 cm^3
• 极化性: 46.48426 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: 3.94
• LOG S: -6.58
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6