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

• ChemBase编号: 460487
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)N1Cc2c(C1)cccc2
• Canonical SMILES: c1ccc(cn1)c1nc2CCNCCc2c(n1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5/c1-2-5-17-14-26(13-16(17)4-1)21-18-7-10-22-11-8-19(18)24-20(25-21)15-6-3-9-23-12-15/h1-6,9,12,22H,7-8,10-11,13-14H2
• InChIKey: XMMSCBYQPSCFJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.088393494
• LogD (pH = 7.4): 1.2825904
• Log P: 3.3823063
• 摩尔折射率: 114.6206 cm^3
• 极化性: 39.626915 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.25
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2