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

• ChemBase编号: 554067
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nc(cc(n1)C)NCc1sc(nc1C)COC)N1CCOCC1
• Canonical SMILES: COCc1sc(c(n1)C)CNc1cc(C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2S/c1-11-8-14(20-16(18-11)21-4-6-23-7-5-21)17-9-13-12(2)19-15(24-13)10-22-3/h8H,4-7,9-10H2,1-3H3,(H,17,18,20)
• InChIKey: PZJGRPGRXGVWQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.696762
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3300573
• LogD (pH = 7.4): 0.96205467
• Log P: 1.4126893
• 摩尔折射率: 96.3609 cm^3
• 极化性: 35.313137 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.1
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 6