4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-5-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 502959
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(ncc(c1C1CN(C(=O)C2=CCCC2)CCC1)C)c1cnccc1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)c1nc(ncc1C)c1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-15-12-23-20(17-8-4-10-22-13-17)24-19(15)18-9-5-11-25(14-18)21(26)16-6-2-3-7-16/h4,6,8,10,12-13,18H,2-3,5,7,9,11,14H2,1H3
• InChIKey: WNMOOYGFCXUFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-5-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-5-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]-5-methyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1518292
• LogD (pH = 7.4): 3.1606426
• Log P: 3.1607563
• 摩尔折射率: 112.9298 cm^3
• 极化性: 39.454723 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.93
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3