N-methyl-4-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 424794
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(nc(c2ncccc2)ccn1)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(c1nccc(n1)c1ccccn1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C22H25N5/c1-26(22-24-13-11-21(25-22)20-10-4-5-12-23-20)16-18-8-2-3-9-19(18)17-27-14-6-7-15-27/h2-5,8-13H,6-7,14-17H2,1H3
• InChIKey: GBEGUODUYDOJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• 别名: N-methyl-4-(2-pyridinyl)-N-[2-(1-pyrrolidinylmethyl)benzyl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82892656
• LogD (pH = 7.4): 2.3344724
• Log P: 4.109486
• 摩尔折射率: 110.0285 cm^3
• 极化性: 43.081097 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.87
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6