3,3-dimethyl-1-[(3S,4R)-1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 591814
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n12c(=O)c(C(=O)N3C[C@H]([C@H](NC(=O)N(C)C)C3)C(C)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H26N6O3/c1-10(2)13-8-23(9-14(13)20-18(27)22(4)5)16(25)12-7-19-15-6-11(3)21-24(15)17(12)26/h6-7,10,13-14,19H,8-9H2,1-5H3,(H,20,27)/t13-,14+/m0/s1
• InChIKey: ODBBFIRNFTVAKE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 10.882838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2406301
• LogD (pH = 7.4): -0.24076383
• Log P: -0.24062811
• 摩尔折射率: 101.1046 cm^3
• 极化性: 37.801125 Å^3
• 极化表面积: 99.57 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.93
• 极化表面积: 102.81 Å^2
• 可自由旋转的化学键: 3