3-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)(methyl)amino]propanamide

• ChemBase编号: 381023
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(nc(cc1N(CCC(=O)N)C)N)SCc1c(C)cccc1
• Canonical SMILES: NC(=O)CCN(c1cc(N)nc(n1)SCc1ccccc1C)C
• InChI: InChI=1S/C16H21N5OS/c1-11-5-3-4-6-12(11)10-23-16-19-13(17)9-15(20-16)21(2)8-7-14(18)22/h3-6,9H,7-8,10H2,1-2H3,(H2,18,22)(H2,17,19,20)
• InChIKey: LNXKCUQHKKVTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)(methyl)amino]propanamide
• IUPAC传统名: 3-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)(methyl)amino]propanamide
• 别名: N~3~-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}-N~3~-methyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.560302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1758049
• LogD (pH = 7.4): 2.5196662
• Log P: 2.8669415
• 摩尔折射率: 97.4924 cm^3
• 极化性: 35.662956 Å^3
• 极化表面积: 98.13 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: 2
• Log P: 2.79
• LOG S: -4.0
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 7