N-(1H-indol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 839624
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c12c(ncnc1CCNCC2)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5/c1-2-12(13-5-9-19-15(13)3-1)10-20-17-14-4-7-18-8-6-16(14)21-11-22-17/h1-3,5,9,11,18-19H,4,6-8,10H2,(H,20,21,22)
• InChIKey: XFRNBPGPGRIUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1H-indol-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.340017
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3266298
• LogD (pH = 7.4): -0.22573091
• Log P: 1.8569282
• 摩尔折射率: 89.6635 cm^3
• 极化性: 34.34629 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -1.69
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3