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

• ChemBase编号: 705688
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: c12c(ncnc1CNCC2)NCCc1c[nH]nc1
• Canonical SMILES: C1NCc2c(C1)c(NCCc1c[nH]nc1)ncn2
• InChI: InChI=1S/C12H16N6/c1(9-5-17-18-6-9)4-14-12-10-2-3-13-7-11(10)15-8-16-12/h5-6,8,13H,1-4,7H2,(H,17,18)(H,14,15,16)
• InChIKey: VCXNCESYJIQGAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.51549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1742797
• LogD (pH = 7.4): -0.45765737
• Log P: 0.11399865
• 摩尔折射率: 72.32 cm^3
• 极化性: 25.930227 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.08
• LOG S: -1.22
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4