2-methyl-2-{2-[methyl(pyridin-2-ylmethyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid

• ChemBase编号: 840143
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(Cc1ncccc1)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N(Cc1ccccn1)C)(C)C
• InChI: InChI=1S/C19H25N5O3/c1-19(2,17(25)26)15-12-21-18(22-16(15)24-8-10-27-11-9-24)23(3)13-14-6-4-5-7-20-14/h4-7,12H,8-11,13H2,1-3H3,(H,25,26)
• InChIKey: BGLUQEVPFBXBOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.485065
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.9259297
• LogD (pH = 7.4): 0.16743436
• Log P: 0.9204516
• 摩尔折射率: 103.2301 cm^3
• 极化性: 38.42956 Å^3
• 极化表面积: 91.68 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: 1
• Log P: 1.28
• LOG S: -1.31
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6