5-fluoro-N-methyl-2-(2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyrimidin-4-amine

• ChemBase编号: 611528
• 分子式: C18H23FN8O
• 平均质量: 386.4266232
• 单一同位素质量: 386.19788562
• SMILES: n1c(N2Cc3n(nc(c3)CN(Cc3nocc3)C)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCn2c(C1)cc(n2)CN(Cc1nocc1)C
• InChI: InChI=1S/C18H23FN8O/c1-20-17-16(19)9-21-18(22-17)26-5-3-6-27-15(12-26)8-14(23-27)11-25(2)10-13-4-7-28-24-13/h4,7-9H,3,5-6,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: XYJFNSLPIQXAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-2-(2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N-methyl-2-(2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyrimidin-4-amine
• 别名: 5-fluoro-2-[2-{[(3-isoxazolylmethyl)(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-N-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.685768
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.87561685
• LogD (pH = 7.4): 1.1956389
• Log P: 1.2006311
• 摩尔折射率: 117.6634 cm^3
• 极化性: 37.994625 Å^3
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.51
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 6