N4-methyl-6-(morpholin-4-yl)-N4-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 437973
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1c(cc(nc1N)N(Cc1nc(sc1)C(C)C)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C16H24N6OS/c1-11(2)15-18-12(10-24-15)9-21(3)13-8-14(20-16(17)19-13)22-4-6-23-7-5-22/h8,10-11H,4-7,9H2,1-3H3,(H2,17,19,20)
• InChIKey: AWYYCDXVMPPZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-(morpholin-4-yl)-N4-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~4~-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.019419
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6786647
• LogD (pH = 7.4): 2.82129
• Log P: 2.9174225
• 摩尔折射率: 98.8683 cm^3
• 极化性: 35.81451 Å^3
• 极化表面积: 80.4 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: 2.68
• LOG S: -4.03
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 5