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

• ChemBase编号: 445681
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(nc(cc(n1)C)CC1Cc2c(OC1)cccc2)NC
• Canonical SMILES: CNc1nc(CC2COc3c(C2)cccc3)cc(n1)C
• InChI: InChI=1S/C16H19N3O/c1-11-7-14(19-16(17-2)18-11)9-12-8-13-5-3-4-6-15(13)20-10-12/h3-7,12H,8-10H2,1-2H3,(H,17,18,19)
• InChIKey: RHIAOTGZMWKSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,6-dimethylpyrimidin-2-amine
• 别名: 4-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.943018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3598342
• LogD (pH = 7.4): 2.475026
• Log P: 2.476717
• 摩尔折射率: 80.5712 cm^3
• 极化性: 30.035355 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.93
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3