4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 628864
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N2CC(N3C(C)CCCC3)C2)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C20H30N6/c1-4-10-25-14-18(16(3)23-25)19-8-9-21-20(22-19)24-12-17(13-24)26-11-6-5-7-15(26)2/h8-9,14-15,17H,4-7,10-13H2,1-3H3
• InChIKey: IKQCRRBBJMHIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine
• 别名: 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3-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): 0.82088906
• LogD (pH = 7.4): 2.59523
• Log P: 3.4820294
• 摩尔折射率: 116.9097 cm^3
• 极化性: 41.30674 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: 2.6
• LOG S: -2.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5