3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzonitrile

• ChemBase编号: 443528
• 分子式: C20H19N3S
• 平均质量: 333.44996
• 单一同位素质量: 333.12996862
• SMILES: c1(c(ccs1)C)CN(Cc1cc(C#N)ccc1)Cc1ncccc1
• Canonical SMILES: N#Cc1cccc(c1)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H19N3S/c1-16-8-10-24-20(16)15-23(14-19-7-2-3-9-22-19)13-18-6-4-5-17(11-18)12-21/h2-11H,13-15H2,1H3
• InChIKey: ZVIANGZWUJSUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzonitrile
• IUPAC传统名: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzonitrile
• 别名: 3-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9417264
• LogD (pH = 7.4): 4.3457985
• Log P: 4.509787
• 摩尔折射率: 98.7995 cm^3
• 极化性: 37.914173 Å^3
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.53
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 6