1-(2-amino-4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one

• ChemBase编号: 517279
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CO)CC2)NCc1ncc(nc1)C
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)nc(nc2NCc1cnc(cn1)C)N
• InChI: InChI=1S/C16H21N7O2/c1-10-6-19-11(7-18-10)8-20-15-12-2-4-23(14(25)9-24)5-3-13(12)21-16(17)22-15/h6-7,24H,2-5,8-9H2,1H3,(H3,17,20,21,22)
• InChIKey: YNJMZBZXXDCQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-(2-amino-4-{[(5-methylpyrazin-2-yl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethanone
• 别名: 2-(2-amino-4-{[(5-methylpyrazin-2-yl)methyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632225
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.92914
• LogD (pH = 7.4): -1.8906959
• Log P: -1.8217824
• 摩尔折射率: 94.247 cm^3
• 极化性: 34.433445 Å^3
• 极化表面积: 130.15 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: 3
• Log P: -0.75
• LOG S: -2.37
• 极化表面积: 130.15 Å^2
• 可自由旋转的化学键: 4