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

• ChemBase编号: 441911
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H25N7O2/c1-10(2)12-8-23(9-13(12)19-17(26)22(4)5)15(25)14-20-21-16-18-11(3)6-7-24(14)16/h6-7,10,12-13H,8-9H2,1-5H3,(H,19,26)/t12-,13+/m0/s1
• InChIKey: NWDVQGXQFIANST-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.701581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0514673
• LogD (pH = 7.4): -1.0514667
• Log P: -1.0514667
• 摩尔折射率: 99.9426 cm^3
• 极化性: 36.24836 Å^3
• 极化表面积: 95.73 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: 0.25
• LOG S: -3.34
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 3