2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(1,3-thiazol-4-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid

• ChemBase编号: 708942
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCCc1ncsc1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCCc1cscn1)(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-17(2,15(23)24)13-9-19-16(18-4-3-12-10-26-11-20-12)21-14(13)22-5-7-25-8-6-22/h9-11H,3-8H2,1-2H3,(H,23,24)(H,18,19,21)
• InChIKey: LPWCITGJNQWAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(1,3-thiazol-4-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(1,3-thiazol-4-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-(4-morpholin-4-yl-2-{[2-(1,3-thiazol-4-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7342942
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.42449737
• LogD (pH = 7.4): -0.19480522
• Log P: 0.4441886
• 摩尔折射率: 101.06 cm^3
• 极化性: 37.09578 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -1.35
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7