2-ethyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 609445
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCCO)c1cnc(nc1)CC
• Canonical SMILES: OCCCN(C(=O)c1cnc(nc1)CC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-2-20-22-13-18(14-23-20)21(26)24(11-6-12-25)15-17-9-5-8-16-7-3-4-10-19(16)17/h3-5,7-10,13-14,25H,2,6,11-12,15H2,1H3
• InChIKey: MLGOAQAVLQJLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(3-hydroxypropyl)-N-(1-naphthylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5603483
• LogD (pH = 7.4): 2.5603602
• Log P: 2.5603604
• 摩尔折射率: 103.0659 cm^3
• 极化性: 40.073166 Å^3
• 极化表面积: 66.32 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: 1.83
• LOG S: -3.31
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7