3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 422159
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: N1(C(=O)CCC2CCN(Cc3cnc(nc3)SC)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4OS/c1-29-23-24-14-19(15-25-23)16-26-11-8-18(9-12-26)6-7-22(28)27-13-10-20-4-2-3-5-21(20)17-27/h2-5,14-15,18H,6-13,16-17H2,1H3
• InChIKey: QRGZALZAMYOYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propan-1-one
• 别名: 2-[3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)propanoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2231939
• LogD (pH = 7.4): 2.9299011
• Log P: 3.4091873
• 摩尔折射率: 121.0657 cm^3
• 极化性: 46.422783 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5