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

• ChemBase编号: 692053
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(ncnc1CCN(Cc1cocc1)CC2)NCCn1cncc1
• Canonical SMILES: o1ccc(c1)CN1CCc2c(CC1)c(ncn2)NCCn1ccnc1
• InChI: InChI=1S/C18H22N6O/c1-6-23(11-15-3-10-25-12-15)7-2-17-16(1)18(22-13-21-17)20-5-9-24-8-4-19-14-24/h3-4,8,10,12-14H,1-2,5-7,9,11H2,(H,20,21,22)
• InChIKey: PRNCSPQQINLIRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.6362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9793818
• LogD (pH = 7.4): 0.2654741
• Log P: 1.1883866
• 摩尔折射率: 98.3256 cm^3
• 极化性: 35.998516 Å^3
• 极化表面积: 72.01 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.68
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6