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

• ChemBase编号: 368092
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(nc2c(c1NCCn1nncc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCn1nncc1)c1ccco1
• InChI: InChI=1S/C16H19N7O/c1-2-14(24-11-1)16-20-13-4-6-17-5-3-12(13)15(21-16)18-7-9-23-10-8-19-22-23/h1-2,8,10-11,17H,3-7,9H2,(H,18,20,21)
• InChIKey: CAMSTQXTWZFISC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.679169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1017013
• LogD (pH = 7.4): -0.9052106
• Log P: 1.1765449
• 摩尔折射率: 113.1158 cm^3
• 极化性: 33.979897 Å^3
• 极化表面积: 93.69 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: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: -1.42
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5