N-benzyl-N-methyl-3-({[(2-methylpyrimidin-5-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 656155
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(N(Cc2ccccc2)C)c(CNCc2cnc(nc2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNCc1cnc(nc1)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N5/c1-16-23-12-18(13-24-16)11-21-14-19-9-6-10-22-20(19)25(2)15-17-7-4-3-5-8-17/h3-10,12-13,21H,11,14-15H2,1-2H3
• InChIKey: UDPYBECZZNGJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[(2-methylpyrimidin-5-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N-benzyl-N-methyl-3-({[(2-methylpyrimidin-5-yl)methyl]amino}methyl)pyridin-2-amine
• 别名: N-benzyl-N-methyl-3-({[(2-methyl-5-pyrimidinyl)methyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8377498
• LogD (pH = 7.4): 2.5974314
• Log P: 3.1254418
• 摩尔折射率: 102.4051 cm^3
• 极化性: 38.638065 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.51
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7