N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 337730
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1c(N2CCN(CCC2)C)nccc1)C
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C19H28N6O/c1-15(25-11-8-20-16(25)2)19(26)22-14-17-6-4-7-21-18(17)24-10-5-9-23(3)12-13-24/h4,6-8,11,15H,5,9-10,12-14H2,1-3H3,(H,22,26)
• InChIKey: ZZVDILYDCJZOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.11879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.136001
• LogD (pH = 7.4): -0.49350107
• Log P: 0.781379
• 摩尔折射率: 103.7609 cm^3
• 极化性: 39.159546 Å^3
• 极化表面积: 66.29 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: 1
• Log P: -0.04
• LOG S: -3.08
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5