N-(2,3-dihydro-1H-inden-1-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 614581
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)NC1c2c(CC1)cccc2
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1cccnc1)NC1CCc2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-2-6-17-15(4-1)7-8-19(17)26-22-18-9-12-23-13-10-20(18)25-21(27-22)16-5-3-11-24-14-16/h1-6,11,14,19,23H,7-10,12-13H2,(H,25,26,27)
• InChIKey: SEBJLLYKQMGJFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.398844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19541468
• LogD (pH = 7.4): 1.3861554
• Log P: 3.491764
• 摩尔折射率: 119.412 cm^3
• 极化性: 41.397255 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.81
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3