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

• ChemBase编号: 730674
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC1CN(CCC1)C)N1CCOCC1
• Canonical SMILES: CN1CCCC(C1)CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H31N5O3/c1-19(2,17(25)26)15-12-21-18(20-11-14-5-4-6-23(3)13-14)22-16(15)24-7-9-27-10-8-24/h12,14H,4-11,13H2,1-3H3,(H,25,26)(H,20,21,22)
• InChIKey: MCZHOOKNNNMKJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3733468
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.7612089
• LogD (pH = 7.4): -0.81671274
• Log P: -0.8032441
• 摩尔折射率: 107.2321 cm^3
• 极化性: 39.739666 Å^3
• 极化表面积: 90.82 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: 0.17
• LOG S: -4.17
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6