3-(1-hydroxybutan-2-yl)-1-(3-methylcinnolin-5-yl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 710310
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C(=O)(N(Cc1sc(cc1)C)C(CO)CC)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: CCC(N(C(=O)Nc1cccc2c1cc(C)nn2)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C20H24N4O2S/c1-4-15(12-25)24(11-16-9-8-14(3)27-16)20(26)21-18-6-5-7-19-17(18)10-13(2)22-23-19/h5-10,15,25H,4,11-12H2,1-3H3,(H,21,26)
• InChIKey: JVRDMFCFGPKAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxybutan-2-yl)-1-(3-methylcinnolin-5-yl)-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-(1-hydroxybutan-2-yl)-1-(3-methylcinnolin-5-yl)-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-[1-(hydroxymethyl)propyl]-N'-(3-methylcinnolin-5-yl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.475219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1633446
• LogD (pH = 7.4): 3.1661885
• Log P: 3.1662283
• 摩尔折射率: 109.5611 cm^3
• 极化性: 41.826256 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.43
• LOG S: -4.08
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6