2-(2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase编号: 408662
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1n(nc(c1)C)C)N1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H26N6O3/c1-12-9-13(23(4)22-12)10-19-17-20-11-14(18(2,3)16(25)26)15(21-17)24-5-7-27-8-6-24/h9,11H,5-8,10H2,1-4H3,(H,25,26)(H,19,20,21)
• InChIKey: SJISHZDWKWEWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{[(2,5-dimethylpyrazol-3-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-(2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.6587257
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.07972359
• LogD (pH = 7.4): -0.7378397
• Log P: -0.060995862
• 摩尔折射率: 115.0468 cm^3
• 极化性: 37.854595 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.44
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6