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

• ChemBase编号: 586418
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(CC1N(CCC1)C)C)N1CCOCC1
• Canonical SMILES: CN1CCCC1CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-19(2,17(25)26)15-12-20-18(21-16(15)24-8-10-27-11-9-24)23(4)13-14-6-5-7-22(14)3/h12,14H,5-11,13H2,1-4H3,(H,25,26)
• InChIKey: OHRBIGWLVVRVAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4363682
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.4777938
• LogD (pH = 7.4): -0.20340653
• Log P: -0.20127088
• 摩尔折射率: 106.5269 cm^3
• 极化性: 39.73929 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 1.44
• LOG S: -5.25
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6