4-cyclopentyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]pyrimidin-2-amine

• ChemBase编号: 596515
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C[C@H](Nc2nc(C3CCCC3)ccn2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1nccc(n1)C1CCCC1)C(C)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)21-10-15(16(11-21)22-3)20-17-18-9-8-14(19-17)13-6-4-5-7-13/h8-9,12-13,15-16H,4-7,10-11H2,1-3H3,(H,18,19,20)/t15-,16-/m0/s1
• InChIKey: FHYGAWBRESAJAR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.755206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03974891
• LogD (pH = 7.4): 1.7317234
• Log P: 2.6946645
• 摩尔折射率: 89.6562 cm^3
• 极化性: 34.299694 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.8
• LOG S: -2.8
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5