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

• ChemBase编号: 795607
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-2-4-17(5-3-1)26-15-14-24-10-12-25(13-11-24)20-18-6-8-21-9-7-19(18)22-16-23-20/h1-5,16,21H,6-15H2
• InChIKey: RGCZSCVTIDRRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8170037
• LogD (pH = 7.4): -0.17250508
• Log P: 2.1601279
• 摩尔折射率: 104.8015 cm^3
• 极化性: 39.801605 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.02
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5