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

• ChemBase编号: 486991
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc2c(c1NCCC(C)(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCC(C)(C)C)c1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-14(26)25-11-7-16-17(13-25)23-18(15-6-5-9-21-12-15)24-19(16)22-10-8-20(2,3)4/h5-6,9,12H,7-8,10-11,13H2,1-4H3,(H,22,23,24)
• InChIKey: CXNCEEYFOVTSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,3-dimethylbutyl)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-[(3,3-dimethylbutyl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(3,3-dimethylbutyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.548567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.691557
• LogD (pH = 7.4): 2.7153735
• Log P: 2.7156851
• 摩尔折射率: 114.9824 cm^3
• 极化性: 39.787334 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.75
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5