(3R,4S)-4-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 825590
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN([C@@H]2[C@@H](O)COC2)CCC1)C
• Canonical SMILES: Cc1cc(N2CCCN(CC2)[C@H]2COC[C@@H]2O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H27N5O2/c1-12-9-17(23-18(19-12)13(2)14(3)20-23)22-6-4-5-21(7-8-22)15-10-25-11-16(15)24/h9,15-16,24H,4-8,10-11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: BWYADZBADQGLSK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6295376
• LogD (pH = 7.4): 0.121323854
• Log P: 0.7444802
• 摩尔折射率: 107.3024 cm^3
• 极化性: 36.779316 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.5
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 2