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

• ChemBase编号: 854804
• 分子式: C17H15ClN6O2
• 平均质量: 370.793
• 单一同位素质量: 370.09450143
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)Cn1ncc(c1)Cl)CC2
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C17H15ClN6O2/c18-12-7-20-24(8-12)10-15(25)23-6-3-13-14(9-23)21-16(22-17(13)26)11-1-4-19-5-2-11/h1-2,4-5,7-8H,3,6,9-10H2,(H,21,22,26)
• InChIKey: XNJXFFFKHJPFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(4-chloropyrazol-1-yl)acetyl]-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4-chloro-1H-pyrazol-1-yl)acetyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15822016
• LogD (pH = 7.4): -0.16299938
• Log P: -0.15328115
• 摩尔折射率: 107.0567 cm^3
• 极化性: 35.82955 Å^3
• 极化表面积: 92.48 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: 1
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3