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

• ChemBase编号: 739319
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC1Cc2c(C1)cccc2
• Canonical SMILES: n1ccc(cc1)c1nc(NC2Cc3c(C2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H21N5/c1-2-4-16-12-17(11-15(16)3-1)24-21-18-7-10-23-13-19(18)25-20(26-21)14-5-8-22-9-6-14/h1-6,8-9,17,23H,7,10-13H2,(H,24,25,26)
• InChIKey: KPCGWQNNZXXUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.448673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59908694
• LogD (pH = 7.4): 2.3571274
• Log P: 3.155044
• 摩尔折射率: 114.8666 cm^3
• 极化性: 39.55111 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: 1.82
• LOG S: -2.25
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3