1-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}butan-2-ol

• ChemBase编号: 728564
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCC(O)CC)CC1
• Canonical SMILES: CCC(CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1)O
• InChI: InChI=1S/C17H21N5O2/c1-2-13(23)9-19-16-14-5-7-22(10-15(14)20-11-21-16)17(24)12-4-3-6-18-8-12/h3-4,6,8,11,13,23H,2,5,7,9-10H2,1H3,(H,19,20,21)
• InChIKey: VJBSHQMQZIOJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}butan-2-ol
• IUPAC传统名: 1-{[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}butan-2-ol
• 别名: 1-{[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.890124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.26450622
• LogD (pH = 7.4): 0.2917643
• Log P: 0.29212004
• 摩尔折射率: 92.5796 cm^3
• 极化性: 34.005695 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.54
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5