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

• ChemBase编号: 722630
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NCC2CN(CC2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1CCN(C1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-17-5-4-14(10-15(17)18(24)25)16-6-8-20-19(22-16)21-11-13-7-9-23(2)12-13/h4-6,8,10,13H,3,7,9,11-12H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: APLXGCPUAPQKAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.76
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.3

JChem

• 摩尔折射率: 101.6636 cm^3
• 极化性: 39.155262 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3199239
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.56785834
• LogD (pH = 7.4): -0.56471574
• Log P: -0.55898327