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

• ChemBase编号: 658710
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: N1(c2nc(ccn2)NCC)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C15H25N5/c1-4-16-14-7-8-17-15(18-14)20-9-12(11-5-6-11)13(10-20)19(2)3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: JWCRBQCTONXNCW-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8920698
• LogD (pH = 7.4): 0.09710882
• Log P: 1.9746407
• 摩尔折射率: 84.7023 cm^3
• 极化性: 31.13827 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.75
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5