N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 439327
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N1CCN(c3ncccn3)CCC1)c2)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H23N7O2/c1-23-15-6-5-14(13-16(15)24(2)19(23)28)22-18(27)26-10-4-9-25(11-12-26)17-20-7-3-8-21-17/h3,5-8,13H,4,9-12H2,1-2H3,(H,22,27)
• InChIKey: FGCMKWFTCQGGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.236075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1382173
• LogD (pH = 7.4): 1.1403722
• Log P: 1.1404003
• 摩尔折射率: 107.584 cm^3
• 极化性: 39.08039 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.28
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 2