1-[2-(dimethylamino)ethyl]-3-(1-methyl-1H-indazol-6-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 338503
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc2c(c1)n(C)nc2)CC1CCCO1)C
• InChI: InChI=1S/C18H27N5O2/c1-21(2)8-9-23(13-16-5-4-10-25-16)18(24)20-15-7-6-14-12-19-22(3)17(14)11-15/h6-7,11-12,16H,4-5,8-10,13H2,1-3H3,(H,20,24)
• InChIKey: HIPJCXWVTXEWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(1-methyl-1H-indazol-6-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(1-methylindazol-6-yl)-1-(oxolan-2-ylmethyl)urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-(1-methyl-1H-indazol-6-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.969192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6443433
• LogD (pH = 7.4): 0.1112823
• Log P: 1.2087343
• 摩尔折射率: 110.896 cm^3
• 极化性: 38.634865 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.44
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6