N-(2-{[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase编号: 508743
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCCNC(=O)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)NCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C18H22N6O2/c1-12(25)20-7-8-21-18-15-5-9-24(13(2)26)11-16(15)22-17(23-18)14-4-3-6-19-10-14/h3-4,6,10H,5,7-9,11H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: CHJCUJATGWHXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.150457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1620444
• LogD (pH = 7.4): -0.13861044
• Log P: -0.13830389
• 摩尔折射率: 109.4787 cm^3
• 极化性: 37.32657 Å^3
• 极化表面积: 100.11 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: 2
• Log P: -1.25
• LOG S: -2.03
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5