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

• ChemBase编号: 709803
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: N1CCc2c(CC1)c(ncn2)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C18H26N6/c1-2-8-22(7-1)9-10-23-11-13-24(14-12-23)18-16-3-5-19-6-4-17(16)20-15-21-18/h1-2,7-8,15,19H,3-6,9-14H2
• InChIKey: HXPHYZJASYUOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 4-{4-[2-(1H-pyrrol-1-yl)ethyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8635092
• LogD (pH = 7.4): -1.0270542
• Log P: 1.6213595
• 摩尔折射率: 97.9938 cm^3
• 极化性: 36.75066 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.25
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4