2-chloro-N-[2-({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]benzamide

• ChemBase编号: 672476
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: [nH]1c(=O)c2c(nc1NCCNC(=O)c1c(Cl)cccc1)CNCC2
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C16H18ClN5O2/c17-12-4-2-1-3-10(12)14(23)19-7-8-20-16-21-13-9-18-6-5-11(13)15(24)22-16/h1-4,18H,5-9H2,(H,19,23)(H2,20,21,22,24)
• InChIKey: NYTKNTTYFXNAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]benzamide
• IUPAC传统名: 2-chloro-N-[2-({4-oxo-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]benzamide
• 别名: 2-chloro-N-{2-[(4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.909989
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.256125
• LogD (pH = 7.4): -0.54694605
• Log P: -0.039606012
• 摩尔折射率: 92.2124 cm^3
• 极化性: 34.57683 Å^3
• 极化表面积: 94.62 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: 4
• 质子供体: 4
• Log P: -0.19
• LOG S: -2.89
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5