4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 743494
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: O1c2c(CC(C1)Cc1nc(ncc1)N)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccnc(n1)N
• InChI: InChI=1S/C15H17N3O2/c1-19-13-4-2-3-11-7-10(9-20-14(11)13)8-12-5-6-17-15(16)18-12/h2-6,10H,7-9H2,1H3,(H2,16,17,18)
• InChIKey: JDEKFXJNFJFGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.778288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8593007
• LogD (pH = 7.4): 1.8856248
• Log P: 1.8859715
• 摩尔折射率: 76.9495 cm^3
• 极化性: 28.954584 Å^3
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.02
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 3