N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 795179
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nc(c(C(=O)NCC(COC2CCCCC2)O)cn1)C)N(C)C
• Canonical SMILES: OC(CNC(=O)c1cnc(nc1C)N(C)C)COC1CCCCC1
• InChI: InChI=1S/C17H28N4O3/c1-12-15(10-19-17(20-12)21(2)3)16(23)18-9-13(22)11-24-14-7-5-4-6-8-14/h10,13-14,22H,4-9,11H2,1-3H3,(H,18,23)
• InChIKey: PCHRMCMQQYWNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.776084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1632185
• LogD (pH = 7.4): 1.1641992
• Log P: 1.164212
• 摩尔折射率: 93.6837 cm^3
• 极化性: 35.158123 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.83
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7