4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 722873
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Nc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C17H26N6/c1-4-9-23-10-6-14(7-11-23)19-17-18-8-5-16(20-17)15-12-22(3)21-13(15)2/h5,8,12,14H,4,6-7,9-11H2,1-3H3,(H,18,19,20)
• InChIKey: YALBDUVYQMYYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.010832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5158477
• LogD (pH = 7.4): 0.06652573
• Log P: 1.699742
• 摩尔折射率: 105.8449 cm^3
• 极化性: 36.5077 Å^3
• 极化表面积: 58.87 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: 2.0
• LOG S: -2.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5