6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 744912
• 分子式: C14H15N3O
• 平均质量: 241.2884
• 单一同位素质量: 241.12151212
• SMILES: n1c(cc(nc1)CC1Cc2c(OC1)cccc2)N
• Canonical SMILES: Nc1ncnc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H15N3O/c15-14-7-12(16-9-17-14)6-10-5-11-3-1-2-4-13(11)18-8-10/h1-4,7,9-10H,5-6,8H2,(H2,15,16,17)
• InChIKey: MVHDDYNOFSJPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-amine
• 别名: 6-(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): 1.4140441
• LogD (pH = 7.4): 1.9454148
• Log P: 1.9593143
• 摩尔折射率: 70.8538 cm^3
• 极化性: 26.425621 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: 2.31
• LOG S: -2.93
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2