7-[2-(methylamino)pyrimidine-5-carbonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 507724
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C18H17N7O2/c1-19-18-21-8-12(9-22-18)17(27)25-6-4-13-14(10-25)23-15(24-16(13)26)11-3-2-5-20-7-11/h2-3,5,7-9H,4,6,10H2,1H3,(H,19,21,22)(H,23,24,26)
• InChIKey: KHLNZCREUQLMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(methylamino)pyrimidine-5-carbonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(methylamino)pyrimidine-5-carbonyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.779475
• LogD (pH = 7.4): -0.78820586
• Log P: -0.7775325
• 摩尔折射率: 101.3242 cm^3
• 极化性: 36.227512 Å^3
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.37
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 3