4-(cyclopropylmethyl)-1-[2-(methylamino)pyridine-3-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 327162
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(CN(C(=O)c2c(nccc2)NC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-13(2)16-12-22(10-8-17(24)23(16)11-14-6-7-14)19(25)15-5-4-9-21-18(15)20-3/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3,(H,20,21)
• InChIKey: UCHGGBVMQIFXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(methylamino)pyridine-3-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[2-(methylamino)-3-pyridinyl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 19.861248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8224252
• LogD (pH = 7.4): 2.0357256
• Log P: 2.0393295
• 摩尔折射率: 99.0672 cm^3
• 极化性: 37.10595 Å^3
• 极化表面积: 65.54 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: 2.3
• LOG S: -3.68
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5