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

• ChemBase编号: 725234
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H17N5O3/c1-26-12-4-2-3-11(7-12)14-8-15(22-21-14)18(25)23-6-5-13-16(9-23)19-10-20-17(13)24/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: QMPXZPUFWLTJHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40866262
• LogD (pH = 7.4): 0.39965272
• Log P: 0.40880254
• 摩尔折射率: 96.3083 cm^3
• 极化性: 36.582855 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: -0.63
• LOG S: -2.53
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 3