6-cyclopropyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrimidin-4-amine

• ChemBase编号: 852177
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: [C@@H]1(Nc2cc(C3CC3)ncn2)[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1Nc1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C14H22N4O/c1-3-19-13-8-18(2)7-12(13)17-14-6-11(10-4-5-10)15-9-16-14/h6,9-10,12-13H,3-5,7-8H2,1-2H3,(H,15,16,17)/t12-,13-/m0/s1
• InChIKey: XDDCMCJGGNMZPQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.24123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2671536
• LogD (pH = 7.4): 0.6649122
• Log P: 1.3046237
• 摩尔折射率: 76.4029 cm^3
• 极化性: 28.77319 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.59
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5