7-[2-(methylamino)pyridine-3-carbonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 774969
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(nccc1)NC)CC2
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H18N6O2/c1-20-17-14(5-3-8-22-17)19(27)25-9-6-13-15(11-25)23-16(24-18(13)26)12-4-2-7-21-10-12/h2-5,7-8,10H,6,9,11H2,1H3,(H,20,22)(H,23,24,26)
• InChIKey: RRYLCWUGXFETKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(methylamino)pyridine-3-carbonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(methylamino)pyridine-3-carbonyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[2-(methylamino)pyridin-3-yl]carbonyl}-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2759206
• LogD (pH = 7.4): 0.47971562
• Log P: 0.49397695
• 摩尔折射率: 102.8705 cm^3
• 极化性: 37.087147 Å^3
• 极化表面积: 99.58 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: 1.38
• LOG S: -3.02
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3