4-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 632361
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1nc(N2CCCOC(C2)Cn2cccn2)c2c(n1)ccs2
• InChI: InChI=1S/C16H19N5OS/c1-12-18-14-4-9-23-15(14)16(19-12)20-6-3-8-22-13(10-20)11-21-7-2-5-17-21/h2,4-5,7,9,13H,3,6,8,10-11H2,1H3
• InChIKey: IGJBNWFIAYXUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 2-methyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5397246
• LogD (pH = 7.4): 2.607606
• Log P: 2.6085446
• 摩尔折射率: 101.6594 cm^3
• 极化性: 34.9522 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -4.13
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3