N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 516740
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(25-18-7-6-17(18)23-16-8-10-27-11-9-16)14-12-21-20(22-13-14)24-15-4-2-1-3-5-15/h1-5,12-13,16-18,23H,6-11H2,(H,25,26)(H,21,22,24)/t17-,18+/m1/s1
• InChIKey: XJEWIMXTKXCHLM-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.76671
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8263319
• LogD (pH = 7.4): -0.84350383
• Log P: 1.3648779
• 摩尔折射率: 103.2109 cm^3
• 极化性: 39.447643 Å^3
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6