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

• ChemBase编号: 359122
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC1c2c(CC1)cccc2
• Canonical SMILES: c1ccc(cn1)c1nc(NC2CCc3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H21N5/c1-2-6-16-14(4-1)7-8-18(16)24-21-17-9-11-23-13-19(17)25-20(26-21)15-5-3-10-22-12-15/h1-6,10,12,18,23H,7-9,11,13H2,(H,24,25,26)
• InChIKey: HZZNMLNITDHGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.087845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7456566
• LogD (pH = 7.4): 2.5091038
• Log P: 3.3009837
• 摩尔折射率: 114.7126 cm^3
• 极化性: 39.630104 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.37
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3