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

• ChemBase编号: 402083
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC1c2c(CCC1)cccc2
• Canonical SMILES: c1ccc(nc1)c1nc(NC2CCCc3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C22H23N5/c1-2-8-16-15(6-1)7-5-10-18(16)25-21-17-11-13-23-14-20(17)26-22(27-21)19-9-3-4-12-24-19/h1-4,6,8-9,12,18,23H,5,7,10-11,13-14H2,(H,25,26,27)
• InChIKey: BGZADDPEHPDWIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.920801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5779208
• LogD (pH = 7.4): 3.3326778
• Log P: 4.108336
• 摩尔折射率: 118.9416 cm^3
• 极化性: 41.482536 Å^3
• 极化表面积: 62.73 Å^2