2-{[2-amino-7-(1-methyl-1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-N-methylacetamide

• ChemBase编号: 572926
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: c1(nn(cc1)C)C(=O)N1CCc2c(nc(nc2CC1)N)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNc1nc(N)nc2c1CCN(CC2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C16H22N8O2/c1-18-13(25)9-19-14-10-3-7-24(8-5-11(10)20-16(17)21-14)15(26)12-4-6-23(2)22-12/h4,6H,3,5,7-9H2,1-2H3,(H,18,25)(H3,17,19,20,21)
• InChIKey: QTCGSSOKABMDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-7-(1-methyl-1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-N-methylacetamide
• IUPAC传统名: 2-{[2-amino-7-(1-methylpyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-N-methylacetamide
• 别名: N~2~-{2-amino-7-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.831446
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0312457
• LogD (pH = 7.4): -1.0092286
• Log P: -0.94390297
• 摩尔折射率: 110.1821 cm^3
• 极化性: 35.292114 Å^3
• 极化表面积: 131.06 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: 5
• 质子供体: 3
• Log P: -2.56
• LOG S: -0.94
• 极化表面积: 131.06 Å^2
• 可自由旋转的化学键: 4