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

• ChemBase编号: 464625
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(C2CN(C2)C2CCN(c3nc(nc(c3)C)CCC)CC2)nc(cc1C)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H32N6/c1-5-6-20-22-15(2)12-21(23-20)25-9-7-18(8-10-25)26-13-19(14-26)27-17(4)11-16(3)24-27/h11-12,18-19H,5-10,13-14H2,1-4H3
• InChIKey: VGFZXXPGTMAXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13344893
• LogD (pH = 7.4): 2.6620872
• Log P: 3.069494
• 摩尔折射率: 121.7941 cm^3
• 极化性: 41.532192 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: 3.0
• LOG S: -3.44
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5