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

• ChemBase编号: 719314
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(nc2c(c1NCc1nc([nH]n1)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1[nH]nc(n1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C16H19N7O/c1-10-19-14(23-22-10)9-18-15-11-4-6-17-7-5-12(11)20-16(21-15)13-3-2-8-24-13/h2-3,8,17H,4-7,9H2,1H3,(H,18,20,21)(H,19,22,23)
• InChIKey: VPIGFPKXKREBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[(5-methyl-1H-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: 8.914633
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6588413
• LogD (pH = 7.4): -0.4562917
• Log P: 0.7474171
• 摩尔折射率: 103.1919 cm^3
• 极化性: 33.974483 Å^3
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -1.09
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 4