4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 442172
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(nc(cc(n1)C)CC1Cc2c(OC1)cccc2)C(C)C
• Canonical SMILES: Cc1cc(CC2COc3c(C2)cccc3)nc(n1)C(C)C
• InChI: InChI=1S/C18H22N2O/c1-12(2)18-19-13(3)8-16(20-18)10-14-9-15-6-4-5-7-17(15)21-11-14/h4-8,12,14H,9-11H2,1-3H3
• InChIKey: SPIXINSZFJHFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-isopropyl-6-methylpyrimidine
• 别名: 4-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-isopropyl-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.077368
• LogD (pH = 7.4): 4.0849657
• Log P: 4.0850635
• 摩尔折射率: 84.2572 cm^3
• 极化性: 32.510387 Å^3
• 极化表面积: 35.01 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: 0
• Log P: 3.85
• LOG S: -4.55
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3