2,5,6-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 745030
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(nc(nc(c1C)C)C)NCC1CN(c2ccccc2)CC1
• Canonical SMILES: Cc1nc(NCC2CCN(C2)c2ccccc2)c(c(n1)C)C
• InChI: InChI=1S/C18H24N4/c1-13-14(2)20-15(3)21-18(13)19-11-16-9-10-22(12-16)17-7-5-4-6-8-17/h4-8,16H,9-12H2,1-3H3,(H,19,20,21)
• InChIKey: DRUUDWQDKZRBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9849032
• LogD (pH = 7.4): 3.4020522
• Log P: 3.5220356
• 摩尔折射率: 93.5545 cm^3
• 极化性: 34.18983 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.64
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4