2-methyl-4-propyl-6-{4-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 720640
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CCC(Cn3nccc3)CC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H34N6/c1-3-5-20-16-22(25-18(2)24-20)27-14-8-21(9-15-27)26-12-6-19(7-13-26)17-28-11-4-10-23-28/h4,10-11,16,19,21H,3,5-9,12-15,17H2,1-2H3
• InChIKey: RGWAEZJRCAMBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-propyl-6-{4-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-propyl-6-{4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(2-methyl-6-propylpyrimidin-4-yl)-4-(1H-pyrazol-1-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4041538
• LogD (pH = 7.4): 1.124921
• Log P: 3.2866366
• 摩尔折射率: 126.6017 cm^3
• 极化性: 43.534916 Å^3
• 极化表面积: 50.08 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: 3.13
• LOG S: -3.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6