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

• ChemBase编号: 324327
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)CC)CCNC2)c1cnccc1
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H22N8/c1-2-26-12-22-25-16(26)6-9-21-18-14-5-8-20-11-15(14)23-17(24-18)13-4-3-7-19-10-13/h3-4,7,10,12,20H,2,5-6,8-9,11H2,1H3,(H,21,23,24)
• InChIKey: ZVXHGBWUZNSQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.960373
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0946817
• LogD (pH = 7.4): -0.33044603
• Log P: 0.46321437
• 摩尔折射率: 113.9745 cm^3
• 极化性: 38.032806 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.64
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6