1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-methyl-1,4-diazepan-5-one

• ChemBase编号: 700949
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(N2CCC(=O)N(CC2)C)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: Nc1nc(SCc2ccccc2C)nc(c1)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C18H23N5OS/c1-13-5-3-4-6-14(13)12-25-18-20-15(19)11-16(21-18)23-8-7-17(24)22(2)9-10-23/h3-6,11H,7-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: YUGOMFFZKNKHMT-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-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-methyl-1,4-diazepan-5-one
• 别名: 1-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4723145
• LogD (pH = 7.4): 2.8179536
• Log P: 3.1427689
• 摩尔折射率: 105.3168 cm^3
• 极化性: 38.616776 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4