2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 717721
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CC(Cn3cncc3)CCC2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H27N7/c1-3-9-27-16(2)18(12-23-27)19-6-7-22-20(24-19)26-10-4-5-17(14-26)13-25-11-8-21-15-25/h6-8,11-12,15,17H,3-5,9-10,13-14H2,1-2H3
• InChIKey: NCNTXDGSOLHWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidine
• 别名: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2591786
• LogD (pH = 7.4): 2.7252371
• Log P: 2.7936387
• 摩尔折射率: 119.2785 cm^3
• 极化性: 41.300045 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6