(3R,4S)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 445127
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: N1(c2nc(nc(c2)CCC)C)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C15H26N4/c1-5-6-12-7-15(18-11(4)17-12)19-8-13(10(2)3)14(16)9-19/h7,10,13-14H,5-6,8-9,16H2,1-4H3/t13-,14+/m1/s1
• InChIKey: AEAOPRLMRCFQEG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-(2-methyl-6-propyl-4-pyrimidinyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4314618
• LogD (pH = 7.4): 0.53627557
• Log P: 3.0243826
• 摩尔折射率: 79.9906 cm^3
• 极化性: 30.57736 Å^3
• 极化表面积: 55.04 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: 2.35
• LOG S: -2.11
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4