5,7-dimethyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 471652
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12n(nc(c1)C(=O)N[C@@H]1[C@H](NC3CCOCC3)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C(c1cc2n(n1)c(C)cc(n2)C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-11-9-12(2)23-17(19-11)10-16(22-23)18(24)21-15-4-3-14(15)20-13-5-7-25-8-6-13/h9-10,13-15,20H,3-8H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: VQDIFJJRIHTZPT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.01222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.62502
• LogD (pH = 7.4): -1.6421669
• Log P: 0.56618506
• 摩尔折射率: 105.1992 cm^3
• 极化性: 36.114784 Å^3
• 极化表面积: 80.55 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: -0.32
• LOG S: -2.74
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4