2-amino-4-methyl-N-(pentan-3-yl)-N-(2-phenylethyl)pyrimidine-5-carboxamide

• ChemBase编号: 584497
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1c(nc(nc1)N)C)N(CCc1ccccc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1C)N)CCc1ccccc1)CC
• InChI: InChI=1S/C19H26N4O/c1-4-16(5-2)23(12-11-15-9-7-6-8-10-15)18(24)17-13-21-19(20)22-14(17)3/h6-10,13,16H,4-5,11-12H2,1-3H3,(H2,20,21,22)
• InChIKey: XWNINRMDVNRQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-(pentan-3-yl)-N-(2-phenylethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-(pentan-3-yl)-N-(2-phenylethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-(1-ethylpropyl)-4-methyl-N-(2-phenylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.990388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1585166
• LogD (pH = 7.4): 3.160495
• Log P: 3.1605203
• 摩尔折射率: 98.415 cm^3
• 极化性: 36.762615 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.18
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 7