N-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 411131
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)Nc1ncccn1)C
• InChI: InChI=1S/C17H24N6O/c1-3-5-14-12-15(22(2)21-14)16(24)23-10-6-13(7-11-23)20-17-18-8-4-9-19-17/h4,8-9,12-13H,3,5-7,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: BEGRYKWFIMTBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: N-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9301779
• LogD (pH = 7.4): 0.9334682
• Log P: 0.93351036
• 摩尔折射率: 105.8552 cm^3
• 极化性: 34.62579 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5