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

• ChemBase编号: 731245
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nnc1)CCNc1c2c(ncn1)CCN(Cc1occc1)CC2)C
• Canonical SMILES: Cn1cnnc1CCNc1ncnc2c1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C18H23N7O/c1-24-13-22-23-17(24)4-7-19-18-15-5-8-25(11-14-3-2-10-26-14)9-6-16(15)20-12-21-18/h2-3,10,12-13H,4-9,11H2,1H3,(H,19,20,21)
• InChIKey: OUSGPLUGFKPPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2957883
• LogD (pH = 7.4): -0.51461434
• Log P: 0.38086745
• 摩尔折射率: 102.9693 cm^3
• 极化性: 36.89877 Å^3
• 极化表面积: 84.9 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: 1
• Log P: 0.79
• LOG S: -1.44
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 6