N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 636596
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(c(C(=O)NCC2(N(CC)C)CCCC2)cnc1c1ccccc1)O
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)c1cnc(nc1O)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-24(2)20(11-7-8-12-20)14-22-18(25)16-13-21-17(23-19(16)26)15-9-5-4-6-10-15/h4-6,9-10,13H,3,7-8,11-12,14H2,1-2H3,(H,22,25)(H,21,23,26)
• InChIKey: QRLBBRWLTVNTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.824166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3090097
• LogD (pH = 7.4): 1.5755899
• Log P: 3.6098917
• 摩尔折射率: 113.4734 cm^3
• 极化性: 39.63117 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.45
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6