1-(2-amino-4-{[2-(1H-imidazol-4-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-methylbut-2-en-1-one

• ChemBase编号: 320590
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c(c2c(nc1N)CCN(C(=O)C=C(C)C)CC2)NCCc1nc[nH]c1
• Canonical SMILES: CC(=CC(=O)N1CCc2c(CC1)c(NCCc1nc[nH]c1)nc(n2)N)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)9-16(26)25-7-4-14-15(5-8-25)23-18(19)24-17(14)21-6-3-13-10-20-11-22-13/h9-11H,3-8H2,1-2H3,(H,20,22)(H3,19,21,23,24)
• InChIKey: YZANMYFMFRRNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446359
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1916401
• LogD (pH = 7.4): 0.6556653
• Log P: 0.8042724
• 摩尔折射率: 104.5245 cm^3
• 极化性: 37.653877 Å^3
• 极化表面积: 112.82 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: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5