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

• ChemBase编号: 754553
• 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)CCN(CC2)C)NCc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(CNc2nc(C)nc3c2CCN(CC3)C)ccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-5-26-19-12-15(6-7-18(19)25-4)13-21-20-16-8-10-24(3)11-9-17(16)22-14(2)23-20/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,22,23)
• InChIKey: ODEKWWVXNKRTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.663511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03205084
• LogD (pH = 7.4): 1.8761588
• Log P: 2.7349262
• 摩尔折射率: 106.1711 cm^3
• 极化性: 39.597298 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: 2.77
• LOG S: -3.16
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6