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

• ChemBase编号: 457064
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC(CO)(C)C
• Canonical SMILES: OCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-13(26)24-9-6-15-16(10-24)22-17(14-4-7-20-8-5-14)23-18(15)21-11-19(2,3)12-25/h4-5,7-8,25H,6,9-12H2,1-3H3,(H,21,22,23)
• InChIKey: XOLOKAYXMBHIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-hydroxy-2,2-dimethylpropyl)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-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 3-[(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]-2,2-dimethylpropan-1-ol

理论计算性质

JChem

• LogD (pH = 5.5): 1.1495814
• LogD (pH = 7.4): 1.1803414
• Log P: 1.180747
• 摩尔折射率: 112.0021 cm^3
• 极化性: 38.565056 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.08798
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.5
• LOG S: -2.67
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2