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

• ChemBase编号: 534602
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: N1(c2c3c(ncn2)CCN(CC3)C2CNCCC2)Cc2c(C1)cccc2
• Canonical SMILES: C1CCC(CN1)N1CCc2c(CC1)ncnc2N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5/c1-2-5-17-14-26(13-16(17)4-1)21-19-7-10-25(18-6-3-9-22-12-18)11-8-20(19)23-15-24-21/h1-2,4-5,15,18,22H,3,6-14H2
• InChIKey: IYKKHVPTXLMYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-[7-(piperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,3-dihydroisoindole
• 别名: 4-(1,3-dihydro-2H-isoindol-2-yl)-7-piperidin-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): -1.3064656
• LogD (pH = 7.4): 0.17030223
• Log P: 2.6288683
• 摩尔折射率: 106.5967 cm^3
• 极化性: 40.239655 Å^3
• 极化表面积: 44.29 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: 1.98
• LOG S: -2.43
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2