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

• ChemBase编号: 474420
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: N1(C(CN(c2nc(C#N)ccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H26N4/c1-14(2)17-13-22(18-6-3-5-16(11-19)20-18)10-4-9-21(17)12-15-7-8-15/h3,5-6,14-15,17H,4,7-10,12-13H2,1-2H3
• InChIKey: MEDJKEORYVTWFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2246592
• LogD (pH = 7.4): 1.0665067
• Log P: 3.6917481
• 摩尔折射率: 90.2647 cm^3
• 极化性: 34.5821 Å^3
• 极化表面积: 43.16 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: 3.27
• LOG S: -3.43
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4