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

• ChemBase编号: 547825
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-25-18-5-3-2-4-17(18)23-10-12-24(13-11-23)19-15-6-8-20-9-7-16(15)21-14-22-19/h2-5,14,20H,6-13H2,1H3
• InChIKey: XWXFFEGQOAGIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-[4-(2-methoxyphenyl)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): -0.9314533
• LogD (pH = 7.4): 0.17171903
• Log P: 2.2495272
• 摩尔折射率: 101.211 cm^3
• 极化性: 37.571205 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 1.2
• LOG S: -1.69
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3