3-(2-amino-1,3-thiazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 359159
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: n1c(scc1CCC(=O)NCc1cc(N2CCOCC2)ncn1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H20N6O2S/c16-15-20-11(9-24-15)1-2-14(22)17-8-12-7-13(19-10-18-12)21-3-5-23-6-4-21/h7,9-10H,1-6,8H2,(H2,16,20)(H,17,22)
• InChIKey: LOKLLHCXAPTUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.716338
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.14066246
• LogD (pH = 7.4): 0.22561163
• Log P: 0.2267646
• 摩尔折射率: 92.2151 cm^3
• 极化性: 34.174377 Å^3
• 极化表面积: 106.26 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: 2
• Log P: -1.58
• LOG S: -1.7
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6