1-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 474215
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n12c(cc(nc1ccn2)COC)N1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: COCc1nc2ccnn2c(c1)N1CCC(CC1)N1CCNC(=O)CC1
• InChI: InChI=1S/C18H26N6O2/c1-26-13-14-12-18(24-16(21-14)2-6-20-24)23-8-3-15(4-9-23)22-10-5-17(25)19-7-11-22/h2,6,12,15H,3-5,7-11,13H2,1H3,(H,19,25)
• InChIKey: LTRNGDNWVXDZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,4-diazepan-5-one
• 别名: 1-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.292309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3397288
• LogD (pH = 7.4): -1.6931969
• Log P: -0.2054332
• 摩尔折射率: 109.4854 cm^3
• 极化性: 37.61219 Å^3
• 极化表面积: 75.0 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: 1
• Log P: -1.07
• LOG S: -2.21
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4