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

• ChemBase编号: 696438
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(CN(C)C)CC
• Canonical SMILES: CCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)CN(C)C
• InChI: InChI=1S/C20H28N6O/c1-5-16(12-25(3)4)22-20-17-8-10-26(14(2)27)13-18(17)23-19(24-20)15-7-6-9-21-11-15/h6-7,9,11,16H,5,8,10,12-13H2,1-4H3,(H,22,23,24)
• InChIKey: SAANHWWYTBGZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.27695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5721433
• LogD (pH = 7.4): 0.12125726
• Log P: 1.6879096
• 摩尔折射率: 119.047 cm^3
• 极化性: 41.313553 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6