2-methyl-6-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 766510
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(=O)c(C(=O)N3CCN(Cc4cnccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-14-10-17-21-12-16(19(27)25(17)22-14)18(26)24-7-3-6-23(8-9-24)13-15-4-2-5-20-11-15/h2,4-5,10-12,21H,3,6-9,13H2,1H3
• InChIKey: DTOBKSWSTQUOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0775354
• LogD (pH = 7.4): -0.45549557
• Log P: -0.121530674
• 摩尔折射率: 102.4795 cm^3
• 极化性: 38.25223 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -0.9
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3