methyl 6-methyl-2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyrimidine-4-carboxylate

• ChemBase编号: 705171
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(C(=O)OC)cc(n1)C)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: COC(=O)c1nc(NC2CCCN(C2)CCCc2ccccc2)nc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-14-19(20(26)27-2)24-21(22-16)23-18-11-7-13-25(15-18)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13,15H2,1-2H3,(H,22,23,24)
• InChIKey: NTKUEIDKKQUPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-methyl-2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyrimidine-4-carboxylate
• 别名: methyl 6-methyl-2-{[1-(3-phenylpropyl)-3-piperidinyl]amino}-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.247465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32342455
• LogD (pH = 7.4): 1.9657282
• Log P: 3.4639091
• 摩尔折射率: 108.3058 cm^3
• 极化性: 40.92056 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8