4-[({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]hexane-1,4-diol

• ChemBase编号: 363124
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCC(O)(CC)CCCO
• Canonical SMILES: OCCCC(CNc1nc(C)nc2c1CCN(CC2)C)(CC)O
• InChI: InChI=1S/C17H30N4O2/c1-4-17(23,8-5-11-22)12-18-16-14-6-9-21(3)10-7-15(14)19-13(2)20-16/h22-23H,4-12H2,1-3H3,(H,18,19,20)
• InChIKey: VSDRHWFSIPGCAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.398507
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7796664
• LogD (pH = 7.4): 0.06562082
• Log P: 0.92503875
• 摩尔折射率: 94.8105 cm^3
• 极化性: 35.422832 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.68
• LOG S: -1.12
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7