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

• ChemBase编号: 742668
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCCc1nc(on1)C)CCN(CC2)C)c1occc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCc1noc(n1)C)c1ccco1
• InChI: InChI=1S/C18H22N6O2/c1-12-20-16(23-26-12)5-8-19-17-13-6-9-24(2)10-7-14(13)21-18(22-17)15-4-3-11-25-15/h3-4,11H,5-10H2,1-2H3,(H,19,21,22)
• InChIKey: BKBKZDPAHOAVGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.997816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53692394
• LogD (pH = 7.4): 1.2428782
• Log P: 2.3707955
• 摩尔折射率: 110.9406 cm^3
• 极化性: 36.773235 Å^3
• 极化表面积: 93.11 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: 7
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.19
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5