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

• ChemBase编号: 446662
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c12c(ncnc1CN(C(=O)c1cnccc1)CC2)N(CCO)C
• Canonical SMILES: OCCN(c1ncnc2c1CCN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C16H19N5O2/c1-20(7-8-22)15-13-4-6-21(10-14(13)18-11-19-15)16(23)12-3-2-5-17-9-12/h2-3,5,9,11,22H,4,6-8,10H2,1H3
• InChIKey: NZZOBRUFNYIPAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.03536129
• LogD (pH = 7.4): -0.012015033
• Log P: -0.011711654
• 摩尔折射率: 87.8716 cm^3
• 极化性: 32.1706 Å^3
• 极化表面积: 82.45 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: 1
• Log P: -1.24
• LOG S: -1.74
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4