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

• ChemBase编号: 393543
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC(CO)(CO)C
• Canonical SMILES: OCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)(CO)C
• InChI: InChI=1S/C18H23N5O3/c1-12(26)23-8-5-14-15(9-23)20-16(13-3-6-19-7-4-13)21-17(14)22-18(2,10-24)11-25/h3-4,6-7,24-25H,5,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: VZRZLOZGTJGTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 2-[(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]-2-methylpropane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.382279
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.41106182
• LogD (pH = 7.4): -0.38523898
• Log P: -0.38490033
• 摩尔折射率: 108.9781 cm^3
• 极化性: 37.363342 Å^3
• 极化表面积: 111.47 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: -0.93
• LOG S: -2.32
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5