4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 665483
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(CN2CC(CN(C(=O)N(C)C)CC2)O)cnc1)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)N(C)C)Cc1cncn1C1CC1
• InChI: InChI=1S/C15H25N5O2/c1-17(2)15(22)19-6-5-18(9-14(21)10-19)8-13-7-16-11-20(13)12-3-4-12/h7,11-12,14,21H,3-6,8-10H2,1-2H3
• InChIKey: KSPUZAQGWHSVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3-cyclopropylimidazol-4-yl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• 别名: 4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.494136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.133075
• LogD (pH = 7.4): -1.1334301
• Log P: -1.0371002
• 摩尔折射率: 84.2948 cm^3
• 极化性: 32.22161 Å^3
• 极化表面积: 64.84 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: 1
• Log P: -1.03
• LOG S: -1.87
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3