N-(6-chloropyridin-3-yl)-2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 652858
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)Nc1cnc(Cl)cc1)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C18H21ClN6O/c1-12-21-15-11-25(18(26)23-13-4-5-16(19)20-10-13)9-6-14(15)17(22-12)24-7-2-3-8-24/h4-5,10H,2-3,6-9,11H2,1H3,(H,23,26)
• InChIKey: WFSCVKLMPDSRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-(6-chloropyridin-3-yl)-2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide

理论计算性质

JChem

• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.087466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.654471
• LogD (pH = 7.4): 2.827303
• Log P: 2.8300295
• 摩尔折射率: 104.0721 cm^3
• 极化性: 37.711323 Å^3

Provided by Chembridge

• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.24