4-{4-[(1,3-dihydroxypropan-2-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 331334
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)NC(CO)CO
• Canonical SMILES: OCC(Nc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)CO
• InChI: InChI=1S/C17H21N5O3/c18-15(25)10-1-3-11(4-2-10)16-21-14-7-19-6-5-13(14)17(22-16)20-12(8-23)9-24/h1-4,12,19,23-24H,5-9H2,(H2,18,25)(H,20,21,22)
• InChIKey: KHIAUFUDYNIPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1,3-dihydroxypropan-2-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC传统名: 4-{4-[(1,3-dihydroxypropan-2-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-(4-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.923857
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.8019457
• LogD (pH = 7.4): -1.0466071
• Log P: -0.24943395
• 摩尔折射率: 106.0093 cm^3
• 极化性: 35.80617 Å^3
• 极化表面积: 133.39 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: 5
• Log P: -1.28
• LOG S: -1.92
• 极化表面积: 133.39 Å^2
• 可自由旋转的化学键: 6