6-ethyl-N-{[1-(3-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 508107
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(c2cc(ccc2)C)CC(CNc2ncnc(c2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)NCC1CCN(C1)c1cccc(c1)C
• InChI: InChI=1S/C18H24N4/c1-3-16-10-18(21-13-20-16)19-11-15-7-8-22(12-15)17-6-4-5-14(2)9-17/h4-6,9-10,13,15H,3,7-8,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: JCPAWNHVPUUFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[1-(3-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[1-(3-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-N-{[1-(3-methylphenyl)pyrrolidin-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): 2.6888914
• LogD (pH = 7.4): 3.4207773
• Log P: 3.4378138
• 摩尔折射率: 93.557 cm^3
• 极化性: 34.266586 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.61
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5