5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 446853
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H23N5/c1-2-16-14-17-5-10(6-18-14)7-19-8-12(11-3-4-11)13(15)9-19/h5-6,11-13H,2-4,7-9,15H2,1H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: NLKBDBMVSXVDCA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: 5-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.40814
• LogD (pH = 7.4): -1.8185012
• Log P: 0.3979078
• 摩尔折射率: 78.4336 cm^3
• 极化性: 29.685663 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 0.42
• LOG S: -0.46
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5