N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 784083
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: N1(C(=O)C2CCC2)C[C@@H]([C@H](C1)Nc1nc(C(F)(F)F)ccn1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)Nc1nccc(n1)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)14-6-7-21-16(23-14)22-13-9-24(8-12(13)10-4-5-10)15(25)11-2-1-3-11/h6-7,10-13H,1-5,8-9H2,(H,21,22,23)/t12-,13+/m1/s1
• InChIKey: QUEQJUUQFMJTMI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[(3R*,4S*)-1-(cyclobutylcarbonyl)-4-cyclopropyl-3-pyrrolidinyl]-4-(trifluoromethyl)-2-pyrimidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.169337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6295893
• LogD (pH = 7.4): 2.6302805
• Log P: 2.6302896
• 摩尔折射率: 87.0847 cm^3
• 极化性: 31.981909 Å^3
• 极化表面积: 58.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 58.12 Å^2