2-(pyridin-2-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 623381
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(nc2c(c1NCCCn1ncnc1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCn1cncn1)c1ccccn1
• InChI: InChI=1S/C18H22N8/c1-2-7-21-16(4-1)18-24-15-6-10-19-9-5-14(15)17(25-18)22-8-3-11-26-13-20-12-23-26/h1-2,4,7,12-13,19H,3,5-6,8-11H2,(H,22,24,25)
• InChIKey: XDRUKPQVGMLFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(pyridin-2-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-2-yl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.185997
• LogD (pH = 7.4): -0.9962747
• Log P: 1.0948254
• 摩尔折射率: 123.8785 cm^3
• 极化性: 38.032745 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.55
• LOG S: -1.59
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6