N,N-dimethyl-5-[1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 356416
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c12n(ncn1)cc(CC(=O)N1C(c3sc(C(=O)N(C)C)cc3)CCC1)cn2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C18H20N6O2S/c1-22(2)17(26)15-6-5-14(27-15)13-4-3-7-23(13)16(25)8-12-9-19-18-20-11-21-24(18)10-12/h5-6,9-11,13H,3-4,7-8H2,1-2H3
• InChIKey: BHTBUFPVJFSLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-[1-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0240602
• LogD (pH = 7.4): 1.0240612
• Log P: 1.0240613
• 摩尔折射率: 113.8977 cm^3
• 极化性: 37.9102 Å^3
• 极化表面积: 83.7 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.62
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4