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

• ChemBase编号: 405396
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CN(CC1)C)N1CCOCC1
• Canonical SMILES: CN1CCC(C1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H27N5O3/c1-17(2,15(23)24)13-10-18-16(19-12-4-5-21(3)11-12)20-14(13)22-6-8-25-9-7-22/h10,12H,4-9,11H2,1-3H3,(H,23,24)(H,18,19,20)
• InChIKey: BONVXJLBEJLPCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4394162
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.667623
• LogD (pH = 7.4): -1.367506
• Log P: -1.3475454
• 摩尔折射率: 97.6475 cm^3
• 极化性: 36.07208 Å^3
• 极化表面积: 90.82 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: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -3.43
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5