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

• ChemBase编号: 547891
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H19N5O3/c1-11-21-16-10-24(7-6-14(16)18(25)22-11)19(26)15-9-20-23-17(15)12-4-3-5-13(8-12)27-2/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,23)(H,21,22,25)
• InChIKey: OVSDVCPTMQEELG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5373969
• LogD (pH = 7.4): 0.5314714
• Log P: 0.53750014
• 摩尔折射率: 100.9213 cm^3
• 极化性: 38.42046 Å^3
• 极化表面积: 99.68 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: 0.3
• LOG S: -3.43
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 3