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

• ChemBase编号: 371692
• 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(CC1CN(CC1)C)C)N1CCOCC1
• Canonical SMILES: CN1CCC(C1)CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-19(2,17(25)26)15-11-20-18(21-16(15)24-7-9-27-10-8-24)23(4)13-14-5-6-22(3)12-14/h11,14H,5-10,12-13H2,1-4H3,(H,25,26)
• InChIKey: KBQZIAKMOUMGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.24
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.43

JChem

• 摩尔折射率: 106.8659 cm^3
• 极化性: 39.739315 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
• Acid pKa: 3.4385622
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4871439
• LogD (pH = 7.4): -0.6237522
• Log P: -0.61638254