4-ethyl-N,N-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 585471
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(nc(cc1N1CC(c2[nH]ncc2)CCC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H24N6/c1-4-13-10-15(19-16(18-13)21(2)3)22-9-5-6-12(11-22)14-7-8-17-20-14/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,17,20)
• InChIKey: YLURDBMLQRVPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.35687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1379781
• LogD (pH = 7.4): 2.4569786
• Log P: 2.82995
• 摩尔折射率: 91.3861 cm^3
• 极化性: 32.903442 Å^3
• 极化表面积: 60.94 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: 3.21
• LOG S: -4.13
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4