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

• ChemBase编号: 496359
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(C(=O)OC)cc(n1)C)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1nc(C)cc(n1)C(=O)OC
• InChI: InChI=1S/C20H26N4O3/c1-14-10-18(19(25)27-3)23-20(21-14)22-16-7-5-9-24(13-16)12-15-6-4-8-17(11-15)26-2/h4,6,8,10-11,16H,5,7,9,12-13H2,1-3H3,(H,21,22,23)
• InChIKey: QKMMVMPGQCYEGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.246972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11602623
• LogD (pH = 7.4): 1.8790197
• Log P: 2.573008
• 摩尔折射率: 105.413 cm^3
• 极化性: 39.83519 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.2
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7