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

• ChemBase编号: 626052
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc2c(c1NCC(CC)CC)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)CC
• InChI: InChI=1S/C20H27N5O/c1-4-15(5-2)11-22-20-17-8-10-25(14(3)26)13-18(17)23-19(24-20)16-7-6-9-21-12-16/h6-7,9,12,15H,4-5,8,10-11,13H2,1-3H3,(H,22,23,24)
• InChIKey: DDMMSMUSUZDTJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.37132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8236732
• LogD (pH = 7.4): 2.8474002
• Log P: 2.8477106
• 摩尔折射率: 115.0313 cm^3
• 极化性: 39.787327 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6