2-[2-(3,4-dimethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 577199
• 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)cnc1N1CC(N(CC1)C)C)N1CCOCC1
• Canonical SMILES: CN1CCN(CC1C)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-13-12-23(6-5-21(13)4)17-19-11-14(18(2,3)16(24)25)15(20-17)22-7-9-26-10-8-22/h11,13H,5-10,12H2,1-4H3,(H,24,25)
• InChIKey: QQAFGVDPHVEUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(3,4-dimethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-[2-(3,4-dimethylpiperazin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.4513938
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5659613
• LogD (pH = 7.4): -0.5107683
• Log P: -0.41266924
• 摩尔折射率: 101.7655 cm^3
• 极化性: 37.9049 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: 1.38
• LOG S: -5.1
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4