2-(methylsulfanyl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 838997
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: N1(c2c(CNc3nc(ncc3)SC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CSc1nccc(n1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5S/c1-26-20-22-11-8-18(24-20)23-13-16-7-4-10-21-19(16)25-12-9-15-5-2-3-6-17(15)14-25/h2-8,10-11H,9,12-14H2,1H3,(H,22,23,24)
• InChIKey: IHOBNAPZBZXKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-(methylthio)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.453041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.385647
• LogD (pH = 7.4): 4.3688793
• Log P: 4.397638
• 摩尔折射率: 111.0545 cm^3
• 极化性: 40.577843 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.28
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5