dimethyl({[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine

• ChemBase编号: 390085
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(cnn1cc(cn2)CN1CC(CN(C)C)COCC1)c1ccccc1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)12-18-14-25(8-9-27-16-18)13-17-10-22-21-20(11-23-26(21)15-17)19-6-4-3-5-7-19/h3-7,10-11,15,18H,8-9,12-14,16H2,1-2H3
• InChIKey: HRABUNQHUKFUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,4-oxazepan-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0980823
• LogD (pH = 7.4): -0.14271094
• Log P: 2.0955245
• 摩尔折射率: 119.1035 cm^3
• 极化性: 42.958374 Å^3
• 极化表面积: 45.9 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: 1.38
• LOG S: -2.04
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 5