N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 515137
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(cc(n1)C)NCc1c(n(nc1)C)C)N1CCCC1
• Canonical SMILES: Cc1cc(NCc2cnn(c2C)C)nc(n1)N1CCCC1
• InChI: InChI=1S/C15H22N6/c1-11-8-14(16-9-13-10-17-20(3)12(13)2)19-15(18-11)21-6-4-5-7-21/h8,10H,4-7,9H2,1-3H3,(H,16,18,19)
• InChIKey: LUQUIDWZPDYFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.280668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.031173175
• LogD (pH = 7.4): 1.3073733
• Log P: 1.7928631
• 摩尔折射率: 98.4024 cm^3
• 极化性: 30.982517 Å^3
• 极化表面积: 58.87 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: 2.32
• LOG S: -3.27
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4