3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 374661
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H30N4O/c1-14(2)17-13-23(11-5-10-22(17)12-15-7-8-15)19(24)16-6-4-9-21-18(16)20-3/h4,6,9,14-15,17H,5,7-8,10-13H2,1-3H3,(H,20,21)
• InChIKey: LLGJSBIUXQCWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.86178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7237127
• LogD (pH = 7.4): 0.7968473
• Log P: 2.7625284
• 摩尔折射率: 99.5521 cm^3
• 极化性: 37.412533 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5