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

• ChemBase编号: 772604
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H21N5O/c28-22(17-6-3-8-23-12-17)27-9-7-19-20(13-27)24-14-25-21(19)26-18-10-15-4-1-2-5-16(15)11-18/h1-6,8,12,14,18H,7,9-11,13H2,(H,24,25,26)
• InChIKey: NXKGEFIUQZVQIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.56879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1287959
• LogD (pH = 7.4): 2.1555653
• Log P: 2.1559145
• 摩尔折射率: 109.6919 cm^3
• 极化性: 40.22741 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.69
• LOG S: -3.35
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3