2-methyl-N-(oxan-3-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 854200
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1[nH]ccc1)CC2)NC1COCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CCCOC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H25N5O2/c1-13-21-16-7-10-24(19(25)17-5-2-8-20-17)9-6-15(16)18(22-13)23-14-4-3-11-26-12-14/h2,5,8,14,20H,3-4,6-7,9-12H2,1H3,(H,21,22,23)
• InChIKey: HLYVPUOGAIZIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(oxan-3-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-(oxan-3-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-7-(1H-pyrrol-2-ylcarbonyl)-N-(tetrahydro-2H-pyran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 13.759799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9231737
• LogD (pH = 7.4): 1.3025564
• Log P: 1.3104229
• 摩尔折射率: 101.7162 cm^3
• 极化性: 37.404938 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.73
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3