2-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 341704
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCN(CCC1)C)N1CCOCC1
• Canonical SMILES: CN1CCCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-13-19-17(23-6-4-5-21(3)7-8-23)20-15(14)22-9-11-26-12-10-22/h13H,4-12H2,1-3H3,(H,24,25)
• InChIKey: YRFOTQPZGLUSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4968753
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0238045
• LogD (pH = 7.4): -0.79546964
• Log P: -0.7751252
• 摩尔折射率: 102.2121 cm^3
• 极化性: 37.904934 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.01
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4