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

• ChemBase编号: 602144
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1n(C2CC2)cnc1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCc1cncn1C1CC1)(C)C
• InChI: InChI=1S/C19H26N6O3/c1-19(2,17(26)27)15-11-22-18(23-16(15)24-5-7-28-8-6-24)21-10-14-9-20-12-25(14)13-3-4-13/h9,11-13H,3-8,10H2,1-2H3,(H,26,27)(H,21,22,23)
• InChIKey: JYCMYXTVAPWWBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5577059
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.24413787
• LogD (pH = 7.4): -0.18164523
• Log P: 0.048222803
• 摩尔折射率: 106.6146 cm^3
• 极化性: 39.053043 Å^3
• 极化表面积: 105.4 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: -0.94
• LOG S: -2.13
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7