6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 520504
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: N1(c2cc(ncn2)N(CC)C)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CCN(c1ncnc(c1)N1C[C@@H]([C@H](C1)N)C(C)C)C
• InChI: InChI=1S/C14H25N5/c1-5-18(4)13-6-14(17-9-16-13)19-7-11(10(2)3)12(15)8-19/h6,9-12H,5,7-8,15H2,1-4H3/t11-,12+/m1/s1
• InChIKey: YXFMHOUDVBOKHW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 6-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-N-ethyl-N-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9527225
• LogD (pH = 7.4): -0.25549796
• Log P: 2.1736755
• 摩尔折射率: 81.0375 cm^3
• 极化性: 30.020926 Å^3
• 极化表面积: 58.28 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: 2.08
• LOG S: -1.89
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4