2-methyl-2-(2-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid

• ChemBase编号: 330793
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(Cc1n[nH]c(c1)C)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N(Cc1n[nH]c(c1)C)C)(C)C
• InChI: InChI=1S/C18H26N6O3/c1-12-9-13(22-21-12)11-23(4)17-19-10-14(18(2,3)16(25)26)15(20-17)24-5-7-27-8-6-24/h9-10H,5-8,11H2,1-4H3,(H,21,22)(H,25,26)
• InChIKey: BGDIWYWREFPWFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6041224
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.66057944
• LogD (pH = 7.4): -0.11379986
• Log P: 0.687158
• 摩尔折射率: 104.2241 cm^3
• 极化性: 37.93309 Å^3
• 极化表面积: 107.47 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: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 6