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

• ChemBase编号: 763613
• 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)N1CCCC1)CCCN(c1cc(ncn1)OC)C2
• Canonical SMILES: COc1ncnc(c1)N1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-27-18-12-17(20-14-21-18)24-9-4-10-25-16(13-24)11-15(22-25)5-6-19(26)23-7-2-3-8-23/h11-12,14H,2-10,13H2,1H3
• InChIKey: QVACOQGGXUERGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(6-methoxypyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(6-methoxypyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(6-methoxy-4-pyrimidinyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-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): 1.0895138
• LogD (pH = 7.4): 1.1513822
• Log P: 1.152232
• 摩尔折射率: 115.1724 cm^3
• 极化性: 38.55381 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5