2-{2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 690993
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(N(CC1)C)CO)N1CCOCC1
• Canonical SMILES: OCC1CN(CCN1C)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O4/c1-18(2,16(25)26)14-10-19-17(20-15(14)22-6-8-27-9-7-22)23-5-4-21(3)13(11-23)12-24/h10,13,24H,4-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: QMQCBIJVIDNOMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4515636
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.491776
• LogD (pH = 7.4): -1.6183776
• Log P: -1.3487159
• 摩尔折射率: 103.3092 cm^3
• 极化性: 38.56166 Å^3
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.87
• LOG S: -4.78
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 5