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

• ChemBase编号: 342498
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2S/c1-12-14(24-11-20-12)2-3-16(22)17-9-13-8-15(19-10-18-13)21-4-6-23-7-5-21/h8,10-11H,2-7,9H2,1H3,(H,17,22)
• InChIKey: LJKWDMFOSUXRRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7413645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7360184
• LogD (pH = 7.4): 0.7610061
• Log P: 0.7613342
• 摩尔折射率: 92.9948 cm^3
• 极化性: 34.770992 Å^3
• 极化表面积: 80.24 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: -1.06
• LOG S: -2.14
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6