N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 400966
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1n(c2c(c1CNc1cc(N3CCOCC3)ncn1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H22N6O/c1-2-24-16-6-4-3-5-14(16)15(22-24)12-19-17-11-18(21-13-20-17)23-7-9-25-10-8-23/h3-6,11,13H,2,7-10,12H2,1H3,(H,19,20,21)
• InChIKey: PVFHJZZQKSNTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.707748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84736866
• LogD (pH = 7.4): 2.0767903
• Log P: 2.210463
• 摩尔折射率: 111.1163 cm^3
• 极化性: 37.484024 Å^3
• 极化表面积: 68.1 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5