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

• ChemBase编号: 777070
• 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)N1CCOCC1)CCCN(c1nc(ncc1)C)C2
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)c1ccnc(n1)C
• InChI: InChI=1S/C19H26N6O2/c1-15-20-6-5-18(21-15)24-7-2-8-25-17(14-24)13-16(22-25)3-4-19(26)23-9-11-27-12-10-23/h5-6,13H,2-4,7-12,14H2,1H3
• InChIKey: MKYLNGCMZOARAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[5-(2-methylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 5-(2-methyl-4-pyrimidinyl)-2-[3-(4-morpholinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19727506
• LogD (pH = 7.4): 0.57907045
• Log P: 0.60986066
• 摩尔折射率: 114.5536 cm^3
• 极化性: 38.492764 Å^3
• 极化表面积: 76.38 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: 0
• Log P: -0.07
• LOG S: -3.15
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4