1-{4-[(2,3-dihydro-1H-inden-2-yl)amino]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 513734
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC1Cc2c(C1)cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-13(26)25-9-8-17-18(12-25)22-20(24(2)3)23-19(17)21-16-10-14-6-4-5-7-15(14)11-16/h4-7,16H,8-12H2,1-3H3,(H,21,22,23)
• InChIKey: DCDQGUBJFHFBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,3-dihydro-1H-inden-2-yl)amino]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-ylamino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-(2,3-dihydro-1H-inden-2-yl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.012693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7384108
• LogD (pH = 7.4): 2.2912862
• Log P: 2.3062425
• 摩尔折射率: 105.5529 cm^3
• 极化性: 38.412495 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.79
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3