N4,N4,5-trimethyl-N2-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 564882
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c1(nc(cs1)CNc1nc(c(cn1)C)N(C)C)N1CCOCC1
• Canonical SMILES: CN(c1nc(NCc2csc(n2)N2CCOCC2)ncc1C)C
• InChI: InChI=1S/C15H22N6OS/c1-11-8-16-14(19-13(11)20(2)3)17-9-12-10-23-15(18-12)21-4-6-22-7-5-21/h8,10H,4-7,9H2,1-3H3,(H,16,17,19)
• InChIKey: FHDNOAJQGLRWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.60665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3080378
• LogD (pH = 7.4): 2.34264
• Log P: 2.4557536
• 摩尔折射率: 94.9206 cm^3
• 极化性: 33.98369 Å^3
• 极化表面积: 66.41 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.44
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5