N,5-dimethyl-N-(quinolin-5-ylmethyl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 557349
• 分子式: C27H22N6OS
• 平均质量: 478.56818
• 单一同位素质量: 478.15758035
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H22N6OS/c1-17-22(26(34)32(2)15-18-7-5-10-23-20(18)9-6-12-28-23)14-30-33(17)27-29-13-19-16-35-24-11-4-3-8-21(24)25(19)31-27/h3-14H,15-16H2,1-2H3
• InChIKey: LXNHWZCXOGJMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(quinolin-5-ylmethyl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(quinolin-5-ylmethyl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: N,5-dimethyl-N-(5-quinolinylmethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.484671
• LogD (pH = 7.4): 4.5025306
• Log P: 4.5027637
• 摩尔折射率: 139.7123 cm^3
• 极化性: 54.591755 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.87
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4