2-(methylamino)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 445468
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N(C(=O)c1cnc(nc1)NC)(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C19H24N4O2/c1-14-6-3-4-7-15(14)12-23(13-17-8-5-9-25-17)18(24)16-10-21-19(20-2)22-11-16/h3-4,6-7,10-11,17H,5,8-9,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: SARFZXHAAFZPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.812573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1556823
• LogD (pH = 7.4): 2.1557744
• Log P: 2.1557755
• 摩尔折射率: 99.6424 cm^3
• 极化性: 36.728687 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: 0.73
• LOG S: -2.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6