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

• ChemBase编号: 749435
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CC1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C14H21N5O/c15-13(20)7-10-2-5-19(6-3-10)14-11-1-4-16-8-12(11)17-9-18-14/h9-10,16H,1-8H2,(H2,15,20)
• InChIKey: QETRXLJOGCPABD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.698665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3957555
• LogD (pH = 7.4): -0.68029875
• Log P: -0.11328442
• 摩尔折射率: 78.279 cm^3
• 极化性: 29.298798 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.33
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3