1-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 480063
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C18H22N6O/c19-16(25)12-4-3-9-24(11-12)18-13-6-8-20-10-15(13)22-17(23-18)14-5-1-2-7-21-14/h1-2,5,7,12,20H,3-4,6,8-11H2,(H2,19,25)
• InChIKey: YOTZMPBNQJXGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.856992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0196593
• LogD (pH = 7.4): 0.7349996
• Log P: 1.5072386
• 摩尔折射率: 106.4321 cm^3
• 极化性: 36.8312 Å^3
• 极化表面积: 97.03 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: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.15
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3