N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 347995
• 分子式: C19H23FN4
• 平均质量: 326.4111232
• 单一同位素质量: 326.19067498
• SMILES: c1(c2c(ncn1)CNCC2)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C19H23FN4/c20-15-6-4-13(5-7-15)10-14-2-1-3-17(14)24-19-16-8-9-21-11-18(16)22-12-23-19/h4-7,12,14,17,21H,1-3,8-11H2,(H,22,23,24)/t14-,17-/m0/s1
• InChIKey: DZYHQFXJVXCEHW-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.310394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.950229
• LogD (pH = 7.4): 2.6665275
• Log P: 3.2374296
• 摩尔折射率: 95.0622 cm^3
• 极化性: 35.404552 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: 3.22
• LOG S: -3.32
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4