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

• ChemBase编号: 768949
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(nc2c(c1NCCn1ncc(c1)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1cnn(c1)CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H22N6O/c1-13-11-21-24(12-13)9-8-20-17-14-4-6-19-7-5-15(14)22-18(23-17)16-3-2-10-25-16/h2-3,10-12,19H,4-9H2,1H3,(H,20,22,23)
• InChIKey: RUXKNBSUFURIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[2-(4-methylpyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[2-(4-methyl-1H-pyrazol-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: 19.68359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0986493
• LogD (pH = 7.4): 0.09795357
• Log P: 2.1797106
• 摩尔折射率: 119.8 cm^3
• 极化性: 36.60609 Å^3
• 极化表面积: 80.8 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.07
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 5