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

• ChemBase编号: 510318
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(nc(cc1NCC1(CC1)CO)N)SCc1c(C)cccc1
• Canonical SMILES: OCC1(CC1)CNc1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C17H22N4OS/c1-12-4-2-3-5-13(12)9-23-16-20-14(18)8-15(21-16)19-10-17(11-22)6-7-17/h2-5,8,22H,6-7,9-11H2,1H3,(H3,18,19,20,21)
• InChIKey: IHOOQKXPAMLWLG-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)amino]methyl}cyclopropyl)methanol
• IUPAC传统名: (1-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}cyclopropyl)methanol
• 别名: {1-[({6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}amino)methyl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070981
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4585038
• LogD (pH = 7.4): 2.7875206
• Log P: 3.2014294
• 摩尔折射率: 98.7662 cm^3
• 极化性: 36.183834 Å^3
• 极化表面积: 84.06 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: 3
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.94
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 7