1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 570644
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(nc2c1CCN(C(=O)C)CC2)c1ccncc1)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1nc(nc2c1CCN(CC2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C19H23N5O2/c1-13(25)23-10-5-16-17(6-11-23)21-18(14-2-7-20-8-3-14)22-19(16)24-9-4-15(26)12-24/h2-3,7-8,15,26H,4-6,9-12H2,1H3/t15-/m1/s1
• InChIKey: SPUUQJJNNVFTOK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: (3R)-1-(7-acetyl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8344813
• LogD (pH = 7.4): 0.8874879
• Log P: 0.88820565
• 摩尔折射率: 109.8782 cm^3
• 极化性: 37.840836 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.58
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2