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

• ChemBase编号: 573631
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1(c(nnc1)CCNc1c2c(ncn1)CCNCC2)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H23N7O/c1-23-9-8-22-11-20-21-14(22)4-7-17-15-12-2-5-16-6-3-13(12)18-10-19-15/h10-11,16H,2-9H2,1H3,(H,17,18,19)
• InChIKey: RUGKDDXIEWXGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{2-[4-(2-methoxyethyl)-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: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0191426
• LogD (pH = 7.4): -2.917625
• Log P: -0.8338757
• 摩尔折射率: 91.7146 cm^3
• 极化性: 32.98498 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.23
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7