6-(3-methoxypyrrolidin-1-yl)-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine

• ChemBase编号: 435714
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(N2CC(CC2)OC)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: COC1CCN(C1)c1nc(SCc2ccc(cc2)C)nc(c1)N
• InChI: InChI=1S/C17H22N4OS/c1-12-3-5-13(6-4-12)11-23-17-19-15(18)9-16(20-17)21-8-7-14(10-21)22-2/h3-6,9,14H,7-8,10-11H2,1-2H3,(H2,18,19,20)
• InChIKey: YSWUKNZLVXTINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methoxypyrrolidin-1-yl)-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine
• IUPAC传统名: 6-(3-methoxypyrrolidin-1-yl)-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine
• 别名: 6-(3-methoxypyrrolidin-1-yl)-2-[(4-methylbenzyl)thio]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.193886
• LogD (pH = 7.4): 3.5396457
• Log P: 3.8601146
• 摩尔折射率: 98.4963 cm^3
• 极化性: 36.255634 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.37
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5