1-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 455479
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(nc2c(c1NCCn1nccc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCn1cccn1)c1ccccn1
• InChI: InChI=1S/C19H21N7O/c1-14(27)25-11-6-15-17(13-25)23-19(16-5-2-3-7-20-16)24-18(15)21-9-12-26-10-4-8-22-26/h2-5,7-8,10H,6,9,11-13H2,1H3,(H,21,23,24)
• InChIKey: VCHQFNOXMGHEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(pyrazol-1-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(1H-pyrazol-1-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.58409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3062261
• LogD (pH = 7.4): 1.3078849
• Log P: 1.3079062
• 摩尔折射率: 124.7055 cm^3
• 极化性: 38.754143 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.13
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5