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

• ChemBase编号: 549774
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1c(nc2c(c1NCCn1nccc1)CCNC2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCCn2cccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C17H19N7/c1-5-21-24(10-1)11-9-20-17-14-4-8-19-12-15(14)22-16(23-17)13-2-6-18-7-3-13/h1-3,5-7,10,19H,4,8-9,11-12H2,(H,20,22,23)
• InChIKey: DXKYBXLYLFBCGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.671568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3569356
• LogD (pH = 7.4): 0.401239
• Log P: 1.1997603
• 摩尔折射率: 115.5116 cm^3
• 极化性: 35.298584 Å^3
• 极化表面积: 80.55 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: 2
• Log P: -0.43
• LOG S: -1.48
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5