1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]isoquinoline

• ChemBase编号: 781501
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(N2CCN(c3c(cncc3)C)CCC2)c2c(ccn1)cccc2
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C20H22N4/c1-16-15-21-9-8-19(16)23-11-4-12-24(14-13-23)20-18-6-3-2-5-17(18)7-10-22-20/h2-3,5-10,15H,4,11-14H2,1H3
• InChIKey: HZLSMZXSQJSPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]isoquinoline
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]isoquinoline
• 别名: 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4908549
• LogD (pH = 7.4): 2.5356836
• Log P: 3.5415
• 摩尔折射率: 99.3917 cm^3
• 极化性: 38.20873 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.45
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2