5-(1H-imidazol-1-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-2-amine

• ChemBase编号: 685403
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n1c(N(Cc2c3c(cncc3)ccc2)C)ccc(Cn2cncc2)c1
• Canonical SMILES: CN(c1ccc(cn1)Cn1cncc1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H19N5/c1-24(14-18-4-2-3-17-12-21-8-7-19(17)18)20-6-5-16(11-23-20)13-25-10-9-22-15-25/h2-12,15H,13-14H2,1H3
• InChIKey: JSPAQJJLJFHZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-2-amine
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-(5-isoquinolinylmethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2602639
• LogD (pH = 7.4): 2.6742332
• Log P: 2.7840314
• 摩尔折射率: 100.0132 cm^3
• 极化性: 38.66547 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.28
• LOG S: -3.55
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5