5-ethyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 718491
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(ncc(cn1)CC)N(CCc1ncccc1)C
• Canonical SMILES: CCc1cnc(nc1)N(CCc1ccccn1)C
• InChI: InChI=1S/C14H18N4/c1-3-12-10-16-14(17-11-12)18(2)9-7-13-6-4-5-8-15-13/h4-6,8,10-11H,3,7,9H2,1-2H3
• InChIKey: NOJXYLUQQAPUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-methyl-N-(2-pyridin-2-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3724744
• LogD (pH = 7.4): 2.6155608
• Log P: 2.6198406
• 摩尔折射率: 73.372 cm^3
• 极化性: 27.427898 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.02
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5