2-amino-4-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 399702
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2ccccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C19H25N5O/c1-14-16(12-22-19(20)23-14)18(25)21-13-17(15-8-4-2-5-9-15)24-10-6-3-7-11-24/h2,4-5,8-9,12,17H,3,6-7,10-11,13H2,1H3,(H,21,25)(H2,20,22,23)
• InChIKey: URGJTAMXSXDSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.10694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8525
• LogD (pH = 7.4): 0.9225512
• Log P: 1.7585329
• 摩尔折射率: 100.3792 cm^3
• 极化性: 37.557606 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.07
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5