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

• ChemBase编号: 816388
• 分子式: C29H31N5O4
• 平均质量: 513.58754
• 单一同位素质量: 513.2376045
• SMILES: c1(c(nc2c(c1)cc(cc2)C)N(Cc1[nH]ncc1)C)CN(C(=O)c1cc2c(OCO2)cc1)CC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N(Cc1ccn[nH]1)C)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C29H31N5O4/c1-19-5-7-25-21(12-19)13-22(28(31-25)33(2)16-23-9-10-30-32-23)15-34(17-24-4-3-11-36-24)29(35)20-6-8-26-27(14-20)38-18-37-26/h5-10,12-14,24H,3-4,11,15-18H2,1-2H3,(H,30,32)
• InChIKey: QDMDALFOUUODSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.976671
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.005712
• LogD (pH = 7.4): 4.3528132
• Log P: 4.3597693
• 摩尔折射率: 145.4461 cm^3
• 极化性: 55.81858 Å^3
• 极化表面积: 92.81 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: 6
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.94
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 8