N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 473386
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(ncc(CN2CC(CNC(=O)C3CCCCC3)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-24-18-20-10-15(11-21-18)13-22-8-7-14(12-22)9-19-17(23)16-5-3-2-4-6-16/h10-11,14,16H,2-9,12-13H2,1H3,(H,19,23)
• InChIKey: VAUSZCODFWEYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.284307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4612109
• LogD (pH = 7.4): 1.2420994
• Log P: 1.7133625
• 摩尔折射率: 93.8202 cm^3
• 极化性: 36.28425 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6