N4,6-dimethyl-N4-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 314545
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1c(cc(nc1N)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1nc(N)nc(c1)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H17N5S/c1-8-6-11(16-12(13)15-8)17(3)5-4-10-9(2)14-7-18-10/h6-7H,4-5H2,1-3H3,(H2,13,15,16)
• InChIKey: YXNRDXHESUMLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,6-dimethyl-N4-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,6-dimethyl-N4-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~,6-dimethyl-N~4~-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.027119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17964362
• LogD (pH = 7.4): 0.9422318
• Log P: 1.6692038
• 摩尔折射率: 75.7643 cm^3
• 极化性: 27.171768 Å^3
• 极化表面积: 67.93 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: 1.93
• LOG S: -3.13
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4