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

• ChemBase编号: 650616
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2c(ncn1)CCNCC2)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H23N7/c1-2-4-15(5-3-1)17(8-11-26-14-21-12-24-26)25-19-16-6-9-20-10-7-18(16)22-13-23-19/h1-5,12-14,17,20H,6-11H2,(H,22,23,25)
• InChIKey: OCLILBGTTCQGNF-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 18.378632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7621859
• LogD (pH = 7.4): -0.66092026
• Log P: 1.4209543
• 摩尔折射率: 115.2791 cm^3
• 极化性: 38.23736 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.52
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6