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

• ChemBase编号: 748790
• 分子式: C27H26N6OS
• 平均质量: 482.59994
• 单一同位素质量: 482.18888048
• SMILES: n1(c2nc3c4c(SCc3cn2)cccc4)c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H26N6OS/c1-18-23(26(34)30-21-11-12-32(16-21)15-19-7-3-2-4-8-19)14-29-33(18)27-28-13-20-17-35-24-10-6-5-9-22(24)25(20)31-27/h2-10,13-14,21H,11-12,15-17H2,1H3,(H,30,34)
• InChIKey: AUMHCAZXWRHHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.679217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6432831
• LogD (pH = 7.4): 3.4047365
• Log P: 4.0882792
• 摩尔折射率: 141.48 cm^3
• 极化性: 54.278255 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.4
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5