N-(1-methoxypropan-2-yl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 766386
• 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)NC(COC)C)CC1
• Canonical SMILES: COCC(Nc1ncnc2c1CCN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O2/c1-12(10-24-2)21-16-14-5-7-22(9-15(14)19-11-20-16)17(23)13-4-3-6-18-8-13/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: UGCHOGAEMSMFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1-methoxypropan-2-yl)-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-methoxy-1-methylethyl)-7-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.735184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38619897
• LogD (pH = 7.4): 0.41238284
• Log P: 0.41272414
• 摩尔折射率: 92.8068 cm^3
• 极化性: 34.076393 Å^3
• 极化表面积: 80.24 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: 1
• Log P: -0.58
• LOG S: -2.4
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5