N-(2-methoxyethyl)-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 621383
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCOC)c1cnc(nc1)NC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)NC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-21-20-22-12-17(13-23-20)19(25)24(10-11-26-2)14-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,12-13H,10-11,14H2,1-2H3,(H,21,22,23)
• InChIKey: XQPMCSGUZGFNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-2-(methylamino)-N-(1-naphthylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.812807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.166173
• LogD (pH = 7.4): 2.1662652
• Log P: 2.1662664
• 摩尔折射率: 103.8402 cm^3
• 极化性: 39.51083 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.01
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7