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

• ChemBase编号: 407367
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(n(cnn1)CCOC)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: COCCn1cnnc1CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H21N7O/c1-22-7-6-21-10-19-20-13(21)8-16-14-11-2-4-15-5-3-12(11)17-9-18-14/h9-10,15H,2-8H2,1H3,(H,16,17,18)
• InChIKey: VVNKOJSAPOZJLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.17193
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2538805
• LogD (pH = 7.4): -3.1528547
• Log P: -1.0708885
• 摩尔折射率: 87.0152 cm^3
• 极化性: 31.224932 Å^3
• 极化表面积: 89.78 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: -0.99
• LOG S: -0.87
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 6