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

• ChemBase编号: 318626
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N[C@@H](CO)C
• Canonical SMILES: OC[C@H](Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)C
• InChI: InChI=1S/C17H21N5O2/c1-11(10-23)19-16-13-6-8-22(12(2)24)9-15(13)20-17(21-16)14-5-3-4-7-18-14/h3-5,7,11,23H,6,8-10H2,1-2H3,(H,19,20,21)/t11-/m1/s1
• InChIKey: AKXFOMDRHGFCIU-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.113062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.88755304
• LogD (pH = 7.4): 0.88898295
• Log P: 0.8890012
• 摩尔折射率: 102.4242 cm^3
• 极化性: 34.894787 Å^3
• 极化表面积: 91.24 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: -0.42
• LOG S: -2.54
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4