(3R,4S)-4-cyclopropyl-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 407824
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1c(nc(cc1N1C[C@H](C2CC2)[C@H](C1)N)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H27N5/c1-2-13-9-16(20-17(19-13)21-7-3-4-8-21)22-10-14(12-5-6-12)15(18)11-22/h9,12,14-15H,2-8,10-11,18H2,1H3/t14-,15+/m1/s1
• InChIKey: OHJGHLSMWPZBSL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[6-ethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9913061
• LogD (pH = 7.4): -0.011536008
• Log P: 2.6751738
• 摩尔折射率: 90.8786 cm^3
• 极化性: 34.01385 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: 2.86
• LOG S: -2.83
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4