2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 840515
• 分子式: C14H15N3O
• 平均质量: 241.2884
• 单一同位素质量: 241.12151212
• SMILES: n1c(nccc1N)CC1Cc2c(OC1)cccc2
• Canonical SMILES: Nc1ccnc(n1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H15N3O/c15-13-5-6-16-14(17-13)8-10-7-11-3-1-2-4-12(11)18-9-10/h1-6,10H,7-9H2,(H2,15,16,17)
• InChIKey: ZHLQFHQISLNBDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5439537
• LogD (pH = 7.4): 2.3134756
• Log P: 2.3436384
• 摩尔折射率: 70.8867 cm^3
• 极化性: 26.427145 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.9
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2