6-(cyclopropylmethoxy)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 361226
• 分子式: C25H34N6O4
• 平均质量: 482.57526
• 单一同位素质量: 482.2641536
• SMILES: c12n(nc(c1)C(=O)N1CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1)c(cc(n2)C)C
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C25H34N6O4/c1-17-11-18(2)31-22(26-17)12-21(27-31)25(34)30-14-20(35-16-19-6-7-19)13-29(24(33)15-30)10-4-9-28-8-3-5-23(28)32/h11-12,19-20H,3-10,13-16H2,1-2H3
• InChIKey: GZBOSRDYSXEYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433392
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.05951917
• LogD (pH = 7.4): -0.05951491
• Log P: -0.059514854
• 摩尔折射率: 140.4525 cm^3
• 极化性: 49.22592 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.98
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8