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

• ChemBase编号: 783811
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(nccc1)NC)CC2
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C14H16N6O2/c1-16-11-9(3-2-5-17-11)13(22)20-6-4-8-10(7-20)18-14(15)19-12(8)21/h2-3,5H,4,6-7H2,1H3,(H,16,17)(H3,15,18,19,21)
• InChIKey: KFTDQPRJMXHMDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080998
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.64991915
• LogD (pH = 7.4): -0.4306409
• Log P: -0.41890392
• 摩尔折射率: 83.1557 cm^3
• 极化性: 29.583841 Å^3
• 极化表面积: 112.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.8
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 2