2-{3-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 853865
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H21N7O2/c1-23(2)16-13-3-5-24(10-15(13)20-11-21-16)18(27)14-8-22-25-9-12(4-6-26)7-19-17(14)25/h7-9,11,26H,3-6,10H2,1-2H3
• InChIKey: VAYBCIDSFRSANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(3-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.72604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.076255135
• LogD (pH = 7.4): 0.09683213
• Log P: 0.097101025
• 摩尔折射率: 113.0227 cm^3
• 极化性: 36.9297 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.84
• LOG S: -0.76
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4