4,6-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 464357
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(nc(cc(n1)C)C)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H24N4/c1-14-10-15(2)21-18(20-14)19-12-16-6-5-7-17(11-16)13-22-8-3-4-9-22/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: LPEPRSRZNLHCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.9438305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93690604
• LogD (pH = 7.4): 0.66419125
• Log P: 2.5357072
• 摩尔折射率: 92.7414 cm^3
• 极化性: 34.657005 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.41
• LOG S: -3.27
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5