N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 512061
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c(sc(c1C)CNC(=O)c1cnc(nc1)N1CCOCC1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)16-21-12(3)14(25-16)10-18-15(23)13-8-19-17(20-9-13)22-4-6-24-7-5-22/h8-9,11H,4-7,10H2,1-3H3,(H,18,23)
• InChIKey: TXZBAESUDCAQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.51502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.705015
• LogD (pH = 7.4): 1.7060304
• Log P: 1.7060436
• 摩尔折射率: 97.9852 cm^3
• 极化性: 36.325294 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5