2-methyl-N-(1-methyl-1H-indazol-5-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 522891
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Nc1cc3c(n(nc3)C)cc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C18H20N6O2/c1-11-20-15-6-8-24(7-5-14(15)17(25)21-11)18(26)22-13-3-4-16-12(9-13)10-19-23(16)2/h3-4,9-10H,5-8H2,1-2H3,(H,22,26)(H,20,21,25)
• InChIKey: AEVQDDNDCVCQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-methyl-1H-indazol-5-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-methyl-N-(1-methylindazol-5-yl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-methyl-N-(1-methyl-1H-indazol-5-yl)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.231164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.081966795
• LogD (pH = 7.4): -0.08749624
• Log P: -0.08186608
• 摩尔折射率: 110.5643 cm^3
• 极化性: 37.38874 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.45
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 1