N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 544536
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H26N4O/c1-13-23-18-7-9-21-8-6-17(18)20(24-13)22-12-16-10-14-4-3-5-15(14)11-19(16)25-2/h10-11,21H,3-9,12H2,1-2H3,(H,22,23,24)
• InChIKey: WQUYTBHTHCAMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.489874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2519597
• LogD (pH = 7.4): 0.9923916
• Log P: 3.1226892
• 摩尔折射率: 102.5458 cm^3
• 极化性: 38.035778 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.43
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4