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

• ChemBase编号: 560704
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@H](NCC1)C)N1CCOCC1
• Canonical SMILES: C[C@H]1NCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H27N5O3/c1-12-11-22(5-4-18-12)16-19-10-13(17(2,3)15(23)24)14(20-16)21-6-8-25-9-7-21/h10,12,18H,4-9,11H2,1-3H3,(H,23,24)/t12-/m1/s1
• InChIKey: ISAQMOFHGTWDSJ-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4420278
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.62377703
• LogD (pH = 7.4): -0.5495673
• Log P: -0.5419471
• 摩尔折射率: 96.4708 cm^3
• 极化性: 36.071697 Å^3
• 极化表面积: 90.82 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: 2
• Log P: 0.91
• LOG S: -4.59
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 4