3-methyl-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 561809
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: c1(c(nc2c(c1)cc(cc2)C)N(Cc1[nH]ncc1)C)CN(C(=O)c1c(ccs1)C)CC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N(Cc1ccn[nH]1)C)CN(C(=O)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C27H31N5O2S/c1-18-6-7-24-20(13-18)14-21(26(29-24)31(3)16-22-8-10-28-30-22)15-32(17-23-5-4-11-34-23)27(33)25-19(2)9-12-35-25/h6-10,12-14,23H,4-5,11,15-17H2,1-3H3,(H,28,30)
• InChIKey: ZNDLEXIKVXGYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-({6-methyl-2-[methyl(2H-pyrazol-3-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]-3-quinolinyl}methyl)-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.976671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.808783
• LogD (pH = 7.4): 5.155883
• Log P: 5.162839
• 摩尔折射率: 141.6103 cm^3
• 极化性: 53.779926 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.16
• LOG S: -5.62
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8