6-methyl-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 442237
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(nc(cc(n1)C)NCc1ccncc1)N1CCCC1
• Canonical SMILES: Cc1cc(NCc2ccncc2)nc(n1)N1CCCC1
• InChI: InChI=1S/C15H19N5/c1-12-10-14(17-11-13-4-6-16-7-5-13)19-15(18-12)20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3,(H,17,18,19)
• InChIKey: CKCLOZXUHDGDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-(4-pyridinylmethyl)-2-(1-pyrrolidinyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.49319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07627974
• LogD (pH = 7.4): 1.4599679
• Log P: 1.9477693
• 摩尔折射率: 82.1924 cm^3
• 极化性: 29.745993 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -1.99
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4