N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 606792
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(c2nc(C)nc3c2CCNCC3)C)ccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-14-22-17-8-11-21-10-7-16(17)20(23-14)24(2)12-9-15-5-6-18(25-3)19(13-15)26-4/h5-6,13,21H,7-12H2,1-4H3
• InChIKey: ALHOJQNKWBUKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46810508
• LogD (pH = 7.4): 0.77058434
• Log P: 2.8972776
• 摩尔折射率: 105.1176 cm^3
• 极化性: 39.52271 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.74
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6