N-(cyclobutylmethyl)-2-(ethylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 707090
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C17H26N4O2/c1-2-18-17-19-9-14(10-20-17)16(22)21(11-13-5-3-6-13)12-15-7-4-8-23-15/h9-10,13,15H,2-8,11-12H2,1H3,(H,18,19,20)
• InChIKey: QWBXEFAOMMTNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-(ethylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-(ethylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(cyclobutylmethyl)-2-(ethylamino)-N-(tetrahydro-2-furanylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.31995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4997478
• LogD (pH = 7.4): 1.4998338
• Log P: 1.4998349
• 摩尔折射率: 91.2802 cm^3
• 极化性: 33.86644 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7