N,N,4-trimethyl-6-(4-{[1-(1-methyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 563687
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1c(nc(cc1N1CCC(NC(c2cn(nc2)C)CC)CC1)C)N(C)C
• Canonical SMILES: CCC(c1cnn(c1)C)NC1CCN(CC1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C19H31N7/c1-6-17(15-12-20-25(5)13-15)22-16-7-9-26(10-8-16)18-11-14(2)21-19(23-18)24(3)4/h11-13,16-17,22H,6-10H2,1-5H3
• InChIKey: AZLIZFPOBSLTEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5123906
• LogD (pH = 7.4): -0.07303184
• Log P: 2.4056256
• 摩尔折射率: 119.0457 cm^3
• 极化性: 39.949017 Å^3
• 极化表面积: 62.11 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: 2.5
• LOG S: -2.93
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6