1-(oxan-4-ylmethyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 544926
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C24H28N6O4/c31-22-16-29(24(32)21-12-27-30-8-2-7-26-23(21)30)15-20(34-17-19-3-1-6-25-11-19)14-28(22)13-18-4-9-33-10-5-18/h1-3,6-8,11-12,18,20H,4-5,9-10,13-17H2
• InChIKey: YRVXWXZNNFPXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43306
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.22093895
• LogD (pH = 7.4): -0.16161336
• Log P: -0.16078797
• 摩尔折射率: 134.8395 cm^3
• 极化性: 47.220833 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.73
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6