4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 475486
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C18H26N6O/c1-4-12-10-20-23-16(12)13-5-7-24(8-6-13)17(25)15-9-14(11(2)3)21-18(19)22-15/h9-11,13H,4-8H2,1-3H3,(H,20,23)(H2,19,21,22)
• InChIKey: RQMXTZGFAVSRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-isopropylpyrimidin-2-amine
• 别名: 4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.22298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3331397
• LogD (pH = 7.4): 2.3337336
• Log P: 2.3337412
• 摩尔折射率: 99.7311 cm^3
• 极化性: 36.465042 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 2.1
• LOG S: -3.49
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4