3-[5-(2-amino-6-methylpyrimidin-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: 597663
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(c1nc(nc(c1)C)N)C2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H27N7O/c1-14-11-17(22-19(20)21-14)25-9-4-10-26-16(13-25)12-15(23-26)5-6-18(27)24-7-2-3-8-24/h11-12H,2-10,13H2,1H3,(H2,20,21,22)
• InChIKey: MCTKWORUOWJZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-amino-6-methylpyrimidin-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-(2-amino-6-methylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-methyl-6-[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.013878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1352872
• LogD (pH = 7.4): 0.02791394
• Log P: 0.6966761
• 摩尔折射率: 117.6336 cm^3
• 极化性: 38.926674 Å^3
• 极化表面积: 93.17 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4