2-methyl-3-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1H-indole-5-carbonitrile

• ChemBase编号: 578415
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNc1ncnc3c1CCNCC3)c([nH]2)C
• InChI: InChI=1S/C20H22N6/c1-13-15(17-10-14(11-21)2-3-19(17)26-13)5-9-23-20-16-4-7-22-8-6-18(16)24-12-25-20/h2-3,10,12,22,26H,4-9H2,1H3,(H,23,24,25)
• InChIKey: HYIDUHAJWMCSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1H-indole-5-carbonitrile
• IUPAC传统名: 2-methyl-3-(2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}ethyl)-1H-indole-5-carbonitrile
• 别名: 2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]-1H-indole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.962683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9833079
• LogD (pH = 7.4): 0.11748373
• Log P: 2.201247
• 摩尔折射率: 105.2898 cm^3
• 极化性: 39.69195 Å^3
• 极化表面积: 89.42 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: 3
• Log P: 2.82
• LOG S: -3.39
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4