1-(4-hydroxypiperidin-1-yl)-3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one

• ChemBase编号: 594046
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCCN(c1ncccn1)C2
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CCC2)c1ncccn1
• InChI: InChI=1S/C19H26N6O2/c26-17-5-11-23(12-6-17)18(27)4-3-15-13-16-14-24(9-2-10-25(16)22-15)19-20-7-1-8-21-19/h1,7-8,13,17,26H,2-6,9-12,14H2
• InChIKey: IQSWRUVAPDQDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• 别名: 1-{3-[5-(2-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28995994
• LogD (pH = 7.4): -0.28798875
• Log P: -0.28796354
• 摩尔折射率: 114.2115 cm^3
• 极化性: 38.500767 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 0.21
• LOG S: -3.39
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4