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

• ChemBase编号: 341747
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(c(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-14-16(12-21-20(22-14)24(2)3)19(25)23-17-10-7-11-18(17)26-13-15-8-5-4-6-9-15/h4-6,8-9,12,17-18H,7,10-11,13H2,1-3H3,(H,23,25)/t17-,18-/m1/s1
• InChIKey: QVHPZYPUOIJNPQ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.175092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6886592
• LogD (pH = 7.4): 2.6896372
• Log P: 2.6896498
• 摩尔折射率: 102.802 cm^3
• 极化性: 38.56592 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6