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

• ChemBase编号: 850440
• 分子式: C17H14ClN5O2
• 平均质量: 355.77836
• 单一同位素质量: 355.08360239
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(c[nH]n1)Cl)CC2
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C17H14ClN5O2/c18-12-8-19-22-14(12)17(25)23-7-6-11-13(9-23)20-15(21-16(11)24)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,19,22)(H,20,21,24)
• InChIKey: KTWSJOJQZJXHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-2-phenyl-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-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.736222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5059397
• LogD (pH = 7.4): 1.4887344
• Log P: 1.5061651
• 摩尔折射率: 94.7972 cm^3
• 极化性: 34.672 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.08
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2