7-(1H-indol-2-ylmethyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 756202
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(=O)n(c(nc1CCN(Cc1[nH]c3c(c1)cccc3)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-13-20-18-8-10-23(9-7-16(18)19(24)22(13)2)12-15-11-14-5-3-4-6-17(14)21-15/h3-6,11,21H,7-10,12H2,1-2H3
• InChIKey: WZRFYAZGZLEVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-indol-2-ylmethyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(1H-indol-2-ylmethyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(1H-indol-2-ylmethyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 15.660724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6776797
• LogD (pH = 7.4): 0.04455688
• Log P: 1.303715
• 摩尔折射率: 96.4035 cm^3
• 极化性: 37.573044 Å^3
• 极化表面积: 51.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.84
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2