N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 491519
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1c(ncnc1)C)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cncnc1C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-13-15(10-19-12-20-13)18(22)21-16-8-5-9-17(16)23-11-14-6-3-2-4-7-14/h2-4,6-7,10,12,16-17H,5,8-9,11H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: PDUZBLHMRQORED-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.321816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9027971
• LogD (pH = 7.4): 1.9028192
• Log P: 1.9028199
• 摩尔折射率: 88.4274 cm^3
• 极化性: 33.743076 Å^3
• 极化表面积: 64.11 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: 1.96
• LOG S: -3.15
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5