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

• ChemBase编号: 517934
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: c1(nc(nc(c1CC=C)C)N)N(Cc1nc(cs1)C)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N(Cc1scc(n1)C)C)N
• InChI: InChI=1S/C14H19N5S/c1-5-6-11-10(3)17-14(15)18-13(11)19(4)7-12-16-9(2)8-20-12/h5,8H,1,6-7H2,2-4H3,(H2,15,17,18)
• InChIKey: FRMHNTDOAAKOTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.980658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6297368
• LogD (pH = 7.4): 1.8720937
• Log P: 2.4198403
• 摩尔折射率: 84.7291 cm^3
• 极化性: 30.674961 Å^3
• 极化表面积: 67.93 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: 3.22
• LOG S: -3.83
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5