(3R,4S)-4-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 597853
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: N1(c2nc(c(cn2)C)CC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H22N4/c1-3-13-9(2)6-16-14(17-13)18-7-11(10-4-5-10)12(15)8-18/h6,10-12H,3-5,7-8,15H2,1-2H3/t11-,12+/m1/s1
• InChIKey: BMELHSWQYAOUKD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(4-ethyl-5-methyl-2-pyrimidinyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93306893
• LogD (pH = 7.4): -0.2780725
• Log P: 2.0802963
• 摩尔折射率: 73.6367 cm^3
• 极化性: 28.006327 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.21
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3