3-(furan-2-yl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 482316
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: N1(C(=O)CCc2occc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1)CCc1ccco1
• InChI: InChI=1S/C23H26N4O2S/c1-17-14-25-23(30-16-19-7-2-3-11-24-19)26-22(17)18-6-4-12-27(15-18)21(28)10-9-20-8-5-13-29-20/h2-3,5,7-8,11,13-14,18H,4,6,9-10,12,15-16H2,1H3
• InChIKey: FKCAVHDNGZPPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• 别名: 4-{1-[3-(2-furyl)propanoyl]-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): 3.307341
• LogD (pH = 7.4): 3.3308356
• Log P: 3.331144
• 摩尔折射率: 118.8523 cm^3
• 极化性: 45.5859 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -5.95
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7