N4-(2,3-dihydro-1H-inden-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 318682
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc(nc2c1CCNCC2)N)NC1Cc2c(C1)cccc2
• Canonical SMILES: Nc1nc(NC2Cc3c(C2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H21N5/c18-17-21-15-6-8-19-7-5-14(15)16(22-17)20-13-9-11-3-1-2-4-12(11)10-13/h1-4,13,19H,5-10H2,(H3,18,20,21,22)
• InChIKey: HYUPEEXLQIGTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2,3-dihydro-1H-inden-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(2,3-dihydro-1H-inden-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.595894
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6874514
• LogD (pH = 7.4): -0.18204597
• Log P: 1.996343
• 摩尔折射率: 90.9582 cm^3
• 极化性: 33.054432 Å^3
• 极化表面积: 75.86 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: 3
• Log P: 2.45
• LOG S: -2.44
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2