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

• ChemBase编号: 407256
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC1OCCN(C1)C)N1CCOCC1
• Canonical SMILES: CN1CCOC(C1)CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O4/c1-18(2,16(24)25)14-11-20-17(19-10-13-12-22(3)4-9-27-13)21-15(14)23-5-7-26-8-6-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)
• InChIKey: DNLHKPJPNQRPNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3221548
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.3901812
• LogD (pH = 7.4): -1.1032091
• Log P: -0.9090055
• 摩尔折射率: 103.8256 cm^3
• 极化性: 38.63168 Å^3
• 极化表面积: 100.05 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: 7
• 质子供体: 2
• Log P: -1.01
• LOG S: -3.17
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 6