N4-[(1,4-dimethylpiperazin-2-yl)methyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine

• ChemBase编号: 533215
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: n1c(nc(cc1NCC1N(CCN(C1)C)C)N)SCc1ccc(cc1)C
• Canonical SMILES: CN1CCN(C(C1)CNc1cc(N)nc(n1)SCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N6S/c1-14-4-6-15(7-5-14)13-26-19-22-17(20)10-18(23-19)21-11-16-12-24(2)8-9-25(16)3/h4-7,10,16H,8-9,11-13H2,1-3H3,(H3,20,21,22,23)
• InChIKey: VTMRGGLNYUHVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1,4-dimethylpiperazin-2-yl)methyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(1,4-dimethylpiperazin-2-yl)methyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• 别名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-[(4-methylbenzyl)thio]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 19.60226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.74442714
• LogD (pH = 7.4): 2.2687986
• Log P: 3.2491536
• 摩尔折射率: 114.3908 cm^3
• 极化性: 42.306843 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.78
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6