7-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 545107
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3cnccc3)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H18N6O2/c26-18-13-5-7-25(19(27)15-8-14(23-24-15)11-3-4-11)10-16(13)21-17(22-18)12-2-1-6-20-9-12/h1-2,6,8-9,11H,3-5,7,10H2,(H,23,24)(H,21,22,26)
• InChIKey: NWIVMMNPZPXGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-cyclopropyl-1H-pyrazol-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: 8.876871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12779918
• LogD (pH = 7.4): 0.1168778
• Log P: 0.12976523
• 摩尔折射率: 100.0757 cm^3
• 极化性: 36.55075 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.18
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 3