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

• ChemBase编号: 646320
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(n(nc1C)CCNc1nc(nc2c1CCNCC2)c1occc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H23N7O/c1-12-21-13(2)25(24-12)10-9-20-17-14-5-7-19-8-6-15(14)22-18(23-17)16-4-3-11-26-16/h3-4,11,19H,5-10H2,1-2H3,(H,20,22,23)
• InChIKey: YTSFDFUEWIARQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.678154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5170863
• LogD (pH = 7.4): -0.31968397
• Log P: 1.762083
• 摩尔折射率: 122.998 cm^3
• 极化性: 37.49402 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: -0.5
• LOG S: -1.65
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5