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

• ChemBase编号: 492342
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1nc(nc2c1CCNC2)c1cccnc1)C)O
• InChI: InChI=1S/C16H21N5O2/c1-21(9-12(23)10-22)16-13-4-6-18-8-14(13)19-15(20-16)11-3-2-5-17-7-11/h2-3,5,7,12,18,22-23H,4,6,8-10H2,1H3
• InChIKey: XPHATXHHBYKKRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9849
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.167295
• LogD (pH = 7.4): -0.40390515
• Log P: 0.3849178
• 摩尔折射率: 99.0088 cm^3
• 极化性: 33.904232 Å^3
• 极化表面积: 94.4 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: -1.04
• LOG S: 0.4
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5