5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 451908
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(c2nc(ncc2C)NCC2CN(CC2)C)cn(nc1)C
• Canonical SMILES: CN1CCC(C1)CNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C15H22N6/c1-11-6-16-15(17-7-12-4-5-20(2)9-12)19-14(11)13-8-18-21(3)10-13/h6,8,10,12H,4-5,7,9H2,1-3H3,(H,16,17,19)
• InChIKey: WKTNNEYCELQAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.25862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9204648
• LogD (pH = 7.4): -0.30716792
• Log P: 1.2600517
• 摩尔折射率: 97.1402 cm^3
• 极化性: 32.821045 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.33
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4