2-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid

• ChemBase编号: 507379
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1nc[nH]c1C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCc1nc[nH]c1C)(C)C
• InChI: InChI=1S/C17H24N6O3/c1-11-13(21-10-20-11)9-19-16-18-8-12(17(2,3)15(24)25)14(22-16)23-4-6-26-7-5-23/h8,10H,4-7,9H2,1-3H3,(H,20,21)(H,24,25)(H,18,19,22)
• InChIKey: WUWMCSHOMLPFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• 别名: 2-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5817666
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.99537295
• LogD (pH = 7.4): -0.6091669
• Log P: -0.44048542
• 摩尔折射率: 99.2567 cm^3
• 极化性: 36.110497 Å^3
• 极化表面积: 116.26 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: 6
• 质子供体: 3
• Log P: -0.8
• LOG S: -2.06
• 极化表面积: 116.26 Å^2
• 可自由旋转的化学键: 6