1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase编号: 532220
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)Cc2ccc3c(c2)OCO3)c2c(n1)CCNCC2
• InChI: InChI=1S/C21H27N5O2/c1-15-23-18-5-7-22-6-4-17(18)21(24-15)26-10-8-25(9-11-26)13-16-2-3-19-20(12-16)28-14-27-19/h2-3,12,22H,4-11,13-14H2,1H3
• InChIKey: FNFTULKQDZHOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.228244
• LogD (pH = 7.4): 0.28566852
• Log P: 2.5295868
• 摩尔折射率: 109.2532 cm^3
• 极化性: 41.50786 Å^3
• 极化表面积: 62.75 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.28
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 3