2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase编号: 772979
• 分子式: C14H22FN5
• 平均质量: 279.3563832
• 单一同位素质量: 279.18592395
• SMILES: n1c(N2C[C@@H]([C@H](C2)N(C)C)C2CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C14H22FN5/c1-16-13-11(15)6-17-14(18-13)20-7-10(9-4-5-9)12(8-20)19(2)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17,18)/t10-,12+/m1/s1
• InChIKey: ZUVFIPLIYDUNLH-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-N-methylpyrimidin-4-amine
• 别名: 2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-5-fluoro-N-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.692667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5729669
• LogD (pH = 7.4): -0.11148228
• Log P: 1.7605348
• 摩尔折射率: 80.1701 cm^3
• 极化性: 28.984245 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.66
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4