7-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 839484
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CCc3c(=O)[nH]c(nc3CC2)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H21N5O3/c1-12-22-17-7-9-25(8-6-15(17)19(26)23-12)20(27)16-11-21-24-18(16)13-4-3-5-14(10-13)28-2/h3-5,10-11H,6-9H2,1-2H3,(H,21,24)(H,22,23,26)
• InChIKey: ARQNIWQFOCITTP-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,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.213789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59735227
• LogD (pH = 7.4): 0.59157014
• Log P: 0.59745985
• 摩尔折射率: 105.7867 cm^3
• 极化性: 40.25908 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: 0.51
• LOG S: -2.4
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 3