1-[(3S,4R)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 724777
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N7O2/c1-10(2)13-8-23(9-14(13)20-17(26)22(4)5)7-12-6-15(25)24-16(19-12)18-11(3)21-24/h6,10,13-14,25H,7-9H2,1-5H3,(H,20,26)/t13-,14+/m0/s1
• InChIKey: SZWYIDHISCHEBG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 7.6011543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.03359877
• LogD (pH = 7.4): 0.8873724
• Log P: 0.9115896
• 摩尔折射率: 109.4803 cm^3
• 极化性: 37.331688 Å^3
• 极化表面积: 98.89 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: 2
• Log P: 0.57
• LOG S: -2.32
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 4