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

• ChemBase编号: 396411
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c26-17(14-2-1-6-21-10-14)12-23-19-15-5-9-22-11-16(15)24-18(25-19)13-3-7-20-8-4-13/h1-4,6-8,10,17,22,26H,5,9,11-12H2,(H,23,24,25)
• InChIKey: HTEYDDGYOPGWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.852709
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6899843
• LogD (pH = 7.4): 0.124138005
• Log P: 0.9231451
• 摩尔折射率: 110.9374 cm^3
• 极化性: 38.28619 Å^3
• 极化表面积: 95.85 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: 6
• 质子供体: 3
• Log P: -0.91
• LOG S: 0.04
• 极化表面积: 95.85 Å^2
• 可自由旋转的化学键: 5