1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 462552
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(N2CCC(O)(CO)CCC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: OCC1(O)CCCN(CC1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C19H26N4O2S/c1-14-5-2-3-6-15(14)12-26-18-21-16(20)11-17(22-18)23-9-4-7-19(25,13-24)8-10-23/h2-3,5-6,11,24-25H,4,7-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: ZKERBEKSBYOOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.835863
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3496931
• LogD (pH = 7.4): 2.694897
• Log P: 3.027977
• 摩尔折射率: 109.437 cm^3
• 极化性: 40.490482 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5