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

• ChemBase编号: 407940
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C14H23N5/c1-3-18(2)13-6-7-16-14(17-13)19-8-11(10-4-5-10)12(15)9-19/h6-7,10-12H,3-5,8-9,15H2,1-2H3/t11-,12+/m1/s1
• InChIKey: ZJDPKKZRVLZHRO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4536612
• LogD (pH = 7.4): -0.5680882
• Log P: 1.7942781
• 摩尔折射率: 78.8678 cm^3
• 极化性: 29.296017 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: 2.59
• LOG S: -2.31
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4