2-(ethylamino)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 726093
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C16H21N5O2/c1-3-17-16-19-10-13(11-20-16)15(23)18-8-5-9-21-12(2)6-4-7-14(21)22/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,18,23)(H,17,19,20)
• InChIKey: PKPLFAYGCDUGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.719206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.036620606
• LogD (pH = 7.4): -0.036531925
• Log P: -0.036530606
• 摩尔折射率: 93.2433 cm^3
• 极化性: 32.794735 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 0.06
• LOG S: -2.86
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7