7-(pyridine-3-carbonyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 849817
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCn2cccc2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCCn1cccc1
• InChI: InChI=1S/C19H20N6O/c26-19(15-4-3-6-20-12-15)25-10-5-16-17(13-25)22-14-23-18(16)21-7-11-24-8-1-2-9-24/h1-4,6,8-9,12,14H,5,7,10-11,13H2,(H,21,22,23)
• InChIKey: BGJWEPXTNWADIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridine-3-carbonyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(pyridine-3-carbonyl)-N-[2-(pyrrol-1-yl)ethyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(pyridin-3-ylcarbonyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.888363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1203394
• LogD (pH = 7.4): 1.1480439
• Log P: 1.1484057
• 摩尔折射率: 101.089 cm^3
• 极化性: 36.906322 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.38
• LOG S: -2.06
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5