2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-3-ol

• ChemBase编号: 460914
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1ncccc1O)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H21N5O2/c1-12-20-14-11-23(18(25)16-15(24)5-4-7-19-16)10-6-13(14)17(21-12)22-8-2-3-9-22/h4-5,7,24H,2-3,6,8-11H2,1H3
• InChIKey: QXPNPQQACFKAOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5227523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.266464
• LogD (pH = 7.4): 2.2082973
• Log P: 2.448156
• 摩尔折射率: 95.3536 cm^3
• 极化性: 35.03956 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2