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

• ChemBase编号: 599622
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(c2c(nc1c1occc1)CCN(CC2)C)N(Cc1nc(no1)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(Cc1onc(n1)C)C)c1ccco1
• InChI: InChI=1S/C18H22N6O2/c1-12-19-16(26-22-12)11-24(3)18-13-6-8-23(2)9-7-14(13)20-17(21-18)15-5-4-10-25-15/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: SJGBPHNZBJGKQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.00909649
• LogD (pH = 7.4): 1.7782762
• Log P: 2.8258066
• 摩尔折射率: 110.476 cm^3
• 极化性: 36.847942 Å^3
• 极化表面积: 84.32 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: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.55
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4