N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 507828
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C18H19N5O3/c1-11-4-5-16(26-11)13-9-22(10-15(13)20-12(2)24)18(25)14-8-17-19-6-3-7-23(17)21-14/h3-8,13,15H,9-10H2,1-2H3,(H,20,24)/t13-,15-/m1/s1
• InChIKey: YHMDKGWZSCMRCE-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.712118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2849868
• LogD (pH = 7.4): 0.2849872
• Log P: 0.2849872
• 摩尔折射率: 104.0788 cm^3
• 极化性: 35.05692 Å^3
• 极化表面积: 92.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.43
• 极化表面积: 92.74 Å^2
• 可自由旋转的化学键: 3