5,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 526727
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(nc(cs1)CNc1c(c(ncn1)C)C)N1CCOCC1
• Canonical SMILES: Cc1c(NCc2csc(n2)N2CCOCC2)ncnc1C
• InChI: InChI=1S/C14H19N5OS/c1-10-11(2)16-9-17-13(10)15-7-12-8-21-14(18-12)19-3-5-20-6-4-19/h8-9H,3-7H2,1-2H3,(H,15,16,17)
• InChIKey: PZXMMMORFCXNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.434547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2839456
• LogD (pH = 7.4): 1.7876711
• Log P: 1.8002939
• 摩尔折射率: 85.1375 cm^3
• 极化性: 30.920778 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.81
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4