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

• ChemBase编号: 723934
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: N1(c2ccc(cc2)C)CC(CNc2ncccn2)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(C1)CNc1ncccn1
• InChI: InChI=1S/C16H20N4/c1-13-3-5-15(6-4-13)20-10-7-14(12-20)11-19-16-17-8-2-9-18-16/h2-6,8-9,14H,7,10-12H2,1H3,(H,17,18,19)
• InChIKey: HBOVXRNHBCCJME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3618305
• LogD (pH = 7.4): 2.6841428
• Log P: 2.690236
• 摩尔折射率: 83.9711 cm^3
• 极化性: 30.661242 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: 2.6
• LOG S: -4.23
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4