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

• ChemBase编号: 493579
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: N1(c2c3c(ncn2)CCN(CC3)Cc2ncccc2)Cc2c(C1)cccc2
• Canonical SMILES: c1ccc(nc1)CN1CCc2c(CC1)ncnc2N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5/c1-2-6-18-14-27(13-17(18)5-1)22-20-8-11-26(12-9-21(20)24-16-25-22)15-19-7-3-4-10-23-19/h1-7,10,16H,8-9,11-15H2
• InChIKey: RZRDLOWIVZKDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-[7-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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: 0
• LogD (pH = 5.5): 0.79812586
• LogD (pH = 7.4): 2.5520725
• Log P: 3.1159797
• 摩尔折射率: 108.5946 cm^3
• 极化性: 40.77043 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.88
• LOG S: -1.1
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3