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

• ChemBase编号: 835009
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H19N5O2/c1-11-4-3-5-13(8-11)17-15(9-20-23-17)19(26)24-7-6-14-16(10-24)21-12(2)22-18(14)25/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,23)(H,21,22,25)
• InChIKey: NIBVKEVIUQNJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.210169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2084863
• LogD (pH = 7.4): 1.202664
• Log P: 1.2085928
• 摩尔折射率: 99.4993 cm^3
• 极化性: 37.656544 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: 0.99
• LOG S: -2.59
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2