4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 671025
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CCC(CC2)c2ccncc2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H26N6/c1-3-12-27-16(2)19(15-24-27)20-6-11-23-21(25-20)26-13-7-18(8-14-26)17-4-9-22-10-5-17/h4-6,9-11,15,18H,3,7-8,12-14H2,1-2H3
• InChIKey: SMDFAQWFABEATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-[4-(4-pyridinyl)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1398993
• LogD (pH = 7.4): 3.4241579
• Log P: 3.4299095
• 摩尔折射率: 119.8155 cm^3
• 极化性: 41.759842 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.14
• LOG S: -3.22
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5