N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 653301
• 分子式: C19H23FN4
• 平均质量: 326.4111232
• 单一同位素质量: 326.19067498
• SMILES: c1(nc(nc2c1CNC2)C)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1Nc1nc(C)nc2c1CNC2
• InChI: InChI=1S/C19H23FN4/c1-12-22-18-11-21-10-16(18)19(23-12)24-17-4-2-3-14(17)9-13-5-7-15(20)8-6-13/h5-8,14,17,21H,2-4,9-11H2,1H3,(H,22,23,24)/t14-,17-/m0/s1
• InChIKey: NVKLNBWVJNZXRJ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.97016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6465644
• LogD (pH = 7.4): 3.2477782
• Log P: 3.5599542
• 摩尔折射率: 94.9316 cm^3
• 极化性: 35.40151 Å^3
• 极化表面积: 49.84 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: 2
• Log P: 3.1
• LOG S: -3.22
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4