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

• ChemBase编号: 641119
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CN)CC2)NCc1n(cnc1)CC
• Canonical SMILES: NCC(=O)N1CCc2c(CC1)nc(nc2NCc1cncn1CC)N
• InChI: InChI=1S/C16H24N8O/c1-2-23-10-19-8-11(23)9-20-15-12-3-5-24(14(25)7-17)6-4-13(12)21-16(18)22-15/h8,10H,2-7,9,17H2,1H3,(H3,18,20,21,22)
• InChIKey: RYYUQSPTJFRYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(2-amino-4-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 2-amino-1-(2-amino-4-{[(3-ethylimidazol-4-yl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-(aminoacetyl)-N~4~-[(1-ethyl-1H-imidazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.677607
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.396463
• LogD (pH = 7.4): -2.2300863
• Log P: -1.3241462
• 摩尔折射率: 98.6266 cm^3
• 极化性: 35.749752 Å^3
• 极化表面积: 127.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.55
• 极化表面积: 127.98 Å^2
• 可自由旋转的化学键: 5