4-methyl-N-{[1-(3-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 457463
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(c2cc(ccc2)C)CC(CNc2nc(ccn2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(C1)CNc1nccc(n1)C
• InChI: InChI=1S/C17H22N4/c1-13-4-3-5-16(10-13)21-9-7-15(12-21)11-19-17-18-8-6-14(2)20-17/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,18,19,20)
• InChIKey: WVNJUXDFAPLALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(3-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-{[1-(3-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-methyl-N-{[1-(3-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.865209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5842297
• LogD (pH = 7.4): 2.8178647
• Log P: 2.8216064
• 摩尔折射率: 88.5626 cm^3
• 极化性: 32.42707 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: 3.06
• LOG S: -3.87
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4