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

• ChemBase编号: 432287
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCn2nccc2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCCn1cccn1
• InChI: InChI=1S/C18H19N7O/c26-18(14-3-1-5-19-11-14)24-9-4-15-16(12-24)21-13-22-17(15)20-7-10-25-8-2-6-23-25/h1-3,5-6,8,11,13H,4,7,9-10,12H2,(H,20,21,22)
• InChIKey: ZWRHDKUZGGTXAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24453619
• LogD (pH = 7.4): 0.27234253
• Log P: 0.27270555
• 摩尔折射率: 110.3369 cm^3
• 极化性: 36.025597 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.778412

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.57
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5