N-[2-methyl-5-(methylcarbamoyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 409662
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1C)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-4-5-18(20(27)22-2)14-19(16)24-21(28)26-11-3-10-25(12-13-26)15-17-6-8-23-9-7-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: JGDWEWSWRSRLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(methylcarbamoyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(methylcarbamoyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-{2-methyl-5-[(methylamino)carbonyl]phenyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.214559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6668737
• LogD (pH = 7.4): 0.97203064
• Log P: 1.3263805
• 摩尔折射率: 111.7786 cm^3
• 极化性: 41.479893 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.22
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4