N-cyclopentyl-N'-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}ethanediamide

• ChemBase编号: 341809
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2c(CNC(=O)C(=O)NC3CCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)NC1CCCC1
• InChI: InChI=1S/C22H26N4O2/c27-21(22(28)25-19-9-3-4-10-19)24-14-17-8-5-12-23-20(17)26-13-11-16-6-1-2-7-18(16)15-26/h1-2,5-8,12,19H,3-4,9-11,13-15H2,(H,24,27)(H,25,28)
• InChIKey: TYYTWADDRXJUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}ethanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}ethanediamide
• 别名: N-cyclopentyl-N'-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 12.345396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2359302
• LogD (pH = 7.4): 2.8763397
• Log P: 2.8980808
• 摩尔折射率: 109.4096 cm^3
• 极化性: 41.294983 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.57
• LOG S: -4.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5