4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 638993
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: n1(nc(cc1C)C)C1CN(C2CCN(c3nc(nc(c3)CCC)C)CC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C22H34N6/c1-5-6-19-14-22(24-18(4)23-19)26-10-7-20(8-11-26)27-12-9-21(15-27)28-17(3)13-16(2)25-28/h13-14,20-21H,5-12,15H2,1-4H3
• InChIKey: YWUJHPZXBJGSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4169613
• LogD (pH = 7.4): 1.3162373
• Log P: 3.1425495
• 摩尔折射率: 126.6595 cm^3
• 极化性: 43.374454 Å^3
• 极化表面积: 50.08 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: 3.39
• LOG S: -3.88
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5