2-amino-6-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-4-carboxamide

• ChemBase编号: 688160
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nc(cc1C(=O)NC1CN(CCc2ccccc2)CCC1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-14-12-17(23-19(20)21-14)18(25)22-16-8-5-10-24(13-16)11-9-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,22,25)(H2,20,21,23)
• InChIKey: KSYGVNGKKKLNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.257665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.630318
• LogD (pH = 7.4): 1.1445731
• Log P: 1.9884758
• 摩尔折射率: 100.1612 cm^3
• 极化性: 37.48804 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: 3.12
• LOG S: -3.74
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5