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

• ChemBase编号: 581574
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(CCO)C
• Canonical SMILES: OCCN(c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C15H19N5O/c1-20(8-9-21)15-12-4-7-17-10-13(12)18-14(19-15)11-2-5-16-6-3-11/h2-3,5-6,17,21H,4,7-10H2,1H3
• InChIKey: SNBXHFXTMZSKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{methyl[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethanol
• 别名: 2-[methyl(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: 15.577163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.535832
• LogD (pH = 7.4): 0.22212411
• Log P: 1.0161524
• 摩尔折射率: 93.0463 cm^3
• 极化性: 31.436182 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: 0.08
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4