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

• ChemBase编号: 412504
• 分子式: C16H13ClN6O2
• 平均质量: 356.76642
• 单一同位素质量: 356.07885137
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(c[nH]n1)Cl)CC2
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C16H13ClN6O2/c17-11-7-19-22-13(11)16(25)23-5-3-10-12(8-23)20-14(21-15(10)24)9-2-1-4-18-6-9/h1-2,4,6-7H,3,5,8H2,(H,19,22)(H,20,21,24)
• InChIKey: LXWTVMTXFCBMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4-chloro-1H-pyrazol-3-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: 8.683598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28652617
• LogD (pH = 7.4): 0.26886898
• Log P: 0.2884927
• 摩尔折射率: 92.6403 cm^3
• 极化性: 33.82054 Å^3
• 极化表面积: 103.34 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: 2
• Log P: 0.44
• LOG S: -2.18
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 2