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

• ChemBase编号: 680199
• 分子式: C23H26N4OS2
• 平均质量: 438.60874
• 单一同位素质量: 438.15480347
• SMILES: N1(C(=O)CCc2sccc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)CCc1cccs1
• InChI: InChI=1S/C23H26N4OS2/c1-17-13-25-23(30-16-18-5-2-10-24-14-18)26-22(17)19-6-3-11-27(15-19)21(28)9-8-20-7-4-12-29-20/h2,4-5,7,10,12-14,19H,3,6,8-9,11,15-16H2,1H3
• InChIKey: UYTUWPVERLWOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-3-(thiophen-2-yl)propan-1-one
• 别名: 5-methyl-2-[(3-pyridinylmethyl)thio]-4-{1-[3-(2-thienyl)propanoyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3878317
• LogD (pH = 7.4): 4.4646726
• Log P: 4.4657702
• 摩尔折射率: 123.7751 cm^3
• 极化性: 47.370148 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -6.51
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7