N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 468690
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(c1cnc(nc1)NC)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C22H31N5O2/c1-23-22-24-13-19(14-25-22)21(28)26(2)15-18-5-4-11-27(16-18)12-10-17-6-8-20(29-3)9-7-17/h6-9,13-14,18H,4-5,10-12,15-16H2,1-3H3,(H,23,24,25)
• InChIKey: WAFGUTOCABZSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.821953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3615725
• LogD (pH = 7.4): 0.18580206
• Log P: 1.8837187
• 摩尔折射率: 117.735 cm^3
• 极化性: 43.762302 Å^3
• 极化表面积: 70.59 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: 1.13
• LOG S: -3.06
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8