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

• ChemBase编号: 500477
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H27N5O2/c22-19(28)15-1-3-16(4-2-15)20-24-18-13-23-9-5-17(18)21(25-20)26-10-6-14(7-11-26)8-12-27/h1-4,14,23,27H,5-13H2,(H2,22,28)
• InChIKey: AYUFVFVUPJHLGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997689
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7126901
• LogD (pH = 7.4): 1.0425868
• Log P: 1.8364416
• 摩尔折射率: 121.2096 cm^3
• 极化性: 41.80277 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 0.23
• LOG S: -3.49
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5