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

• ChemBase编号: 347421
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: N1(c2nc(ncc2CC)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCc1cnc(nc1N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C14H22N4/c1-3-10-6-16-9(2)17-14(10)18-7-12(11-4-5-11)13(15)8-18/h6,11-13H,3-5,7-8,15H2,1-2H3/t12-,13+/m1/s1
• InChIKey: NIHUSBXMRQODJT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(5-ethyl-2-methyl-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): -1.6202097
• LogD (pH = 7.4): -0.20714098
• Log P: 2.2040575
• 摩尔折射率: 74.0112 cm^3
• 极化性: 28.003859 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: 1.3
• LOG S: -1.1
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3