{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 700730
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: c1(N2CCN(CCC2)C)c(CNCc2cnc(nc2)SCC)cccn1
• Canonical SMILES: CCSc1ncc(cn1)CNCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C19H28N6S/c1-3-26-19-22-13-16(14-23-19)12-20-15-17-6-4-7-21-18(17)25-9-5-8-24(2)10-11-25/h4,6-7,13-14,20H,3,5,8-12,15H2,1-2H3
• InChIKey: XTAVVDYWUYXBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[2-(ethylthio)-5-pyrimidinyl]-N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6844916
• LogD (pH = 7.4): 0.75460416
• Log P: 2.284499
• 摩尔折射率: 111.5863 cm^3
• 极化性: 42.18736 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 0.77
• LOG S: -3.19
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6