4-{[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 326763
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1c(n[nH]c1)C(=O)O)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCCC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-12-20-15-5-9-23(11-13-10-19-22-16(13)18(25)26)8-4-14(15)17(21-12)24-6-2-3-7-24/h10H,2-9,11H2,1H3,(H,19,22)(H,25,26)
• InChIKey: DLRFJZOCSNMARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(2-methyl-4-pyrrolidin-1-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0852532
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0301533
• LogD (pH = 7.4): -0.92538506
• Log P: -0.8945613
• 摩尔折射率: 100.8435 cm^3
• 极化性: 36.70524 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4