N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrimidin-2-amine

• ChemBase编号: 538894
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(ncc(cn1)CC)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCc1cnc(nc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H19N3O/c1-2-12-9-17-16(18-10-12)19-11-15-14-6-4-3-5-13(14)7-8-20-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,17,18,19)
• InChIKey: DQXYDYBYPYGHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrimidin-2-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrimidin-2-amine
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.0225525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9344954
• LogD (pH = 7.4): 2.9364183
• Log P: 2.9364429
• 摩尔折射率: 81.1402 cm^3
• 极化性: 30.122736 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.81
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4