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

• ChemBase编号: 769260
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: N1(C(=O)C2CC=CCC2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1)C1CCC=CC1
• InChI: InChI=1S/C23H28N4OS/c1-17-14-25-23(29-16-20-11-5-6-12-24-20)26-21(17)19-10-7-13-27(15-19)22(28)18-8-3-2-4-9-18/h2-3,5-6,11-12,14,18-19H,4,7-10,13,15-16H2,1H3
• InChIKey: VEXOMUVWXZOAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-3-yl]-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-3-yl]-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-[1-(3-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8756728
• LogD (pH = 7.4): 3.8991685
• Log P: 3.899477
• 摩尔折射率: 119.3033 cm^3
• 极化性: 45.523315 Å^3
• 极化表面积: 58.98 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: 2.35
• LOG S: -6.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5