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

• ChemBase编号: 389103
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(CN(c2c(C#N)cccn2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H24N4O/c1-13(2)16-12-21(18-15(10-19)4-3-8-20-18)9-7-17(23)22(16)11-14-5-6-14/h3-4,8,13-14,16H,5-7,9,11-12H2,1-2H3
• InChIKey: YDJYLZXNDXROGC-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]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5818102
• LogD (pH = 7.4): 2.5826879
• Log P: 2.582699
• 摩尔折射率: 90.1518 cm^3
• 极化性: 34.25261 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: 2.26
• LOG S: -3.67
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4