5-ethyl-N4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 482835
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(c(c(nc1N)C)CC)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C17H22N4O3/c1-4-12-10(2)20-17(18)21-16(12)19-9-11-7-14-15(8-13(11)22-3)24-6-5-23-14/h7-8H,4-6,9H2,1-3H3,(H3,18,19,20,21)
• InChIKey: BKGXTQJITAAVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.760822
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.34386203
• LogD (pH = 7.4): 1.5828835
• Log P: 2.1361258
• 摩尔折射率: 94.1429 cm^3
• 极化性: 34.464024 Å^3
• 极化表面积: 91.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.86
• 极化表面积: 91.52 Å^2
• 可自由旋转的化学键: 5