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

• ChemBase编号: 546396
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4S/c1-25-20-21-11-16(12-22-20)13-23-9-4-7-19(15-23)24-10-8-17-5-2-3-6-18(17)14-24/h2-3,5-6,11-12,19H,4,7-10,13-15H2,1H3
• InChIKey: LKFMSNGPAJTOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)-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): 0.6857123
• LogD (pH = 7.4): 2.7125564
• Log P: 3.546706
• 摩尔折射率: 107.1224 cm^3
• 极化性: 41.157024 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.71
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3