[4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 783709
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(N2CC(COCC2)CO)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: OCC1COCCN(C1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H24N4O2S/c1-13-4-2-3-5-15(13)12-25-18-20-16(19)8-17(21-18)22-6-7-24-11-14(9-22)10-23/h2-5,8,14,23H,6-7,9-12H2,1H3,(H2,19,20,21)
• InChIKey: PEQSDKXJHZIZTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4381958
• LogD (pH = 7.4): 2.783962
• Log P: 3.1040716
• 摩尔折射率: 104.8104 cm^3
• 极化性: 38.72298 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5