2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 397740
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(CN(c2c(C#N)ccc(n2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)17-12-22(19-16(10-20)7-4-14(3)21-19)9-8-18(24)23(17)11-15-5-6-15/h4,7,13,15,17H,5-6,8-9,11-12H2,1-3H3
• InChIKey: WHQMPPXZWUQQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7094114
• LogD (pH = 7.4): 2.7140102
• Log P: 2.7140694
• 摩尔折射率: 94.7433 cm^3
• 极化性: 36.01678 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4