N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 761071
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C18H28N6/c1-14-21-17(16-6-8-19-9-7-16)11-18(22-14)23(2)10-4-5-15-12-20-24(3)13-15/h11-13,16,19H,4-10H2,1-3H3
• InChIKey: FGXGPBDOSIGINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0849576
• LogD (pH = 7.4): -0.13432342
• Log P: 2.363566
• 摩尔折射率: 109.9839 cm^3
• 极化性: 36.816196 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.9
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6