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

• ChemBase编号: 568697
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1cc(=O)n2c([nH]1)ncn2)C
• InChI: InChI=1S/C16H25N7O2/c1-10(2)12-7-22(8-13(12)20-16(25)21(3)4)6-11-5-14(24)23-15(19-11)17-9-18-23/h5,9-10,12-13H,6-8H2,1-4H3,(H,20,25)(H,17,18,19)/t12-,13+/m0/s1
• InChIKey: BKGJDHKDJCSRND-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.420675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7403243
• LogD (pH = 7.4): -0.1384515
• Log P: 0.17269775
• 摩尔折射率: 97.3069 cm^3
• 极化性: 35.45924 Å^3
• 极化表面积: 95.39 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: 2
• Log P: 1.12
• LOG S: -2.69
• 极化表面积: 98.63 Å^2
• 可自由旋转的化学键: 4