6-{methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 468539
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C19H22N6O2/c1-3-8-25-12-20-23-17(25)10-24(2)19-21-15-11-27-16-7-5-4-6-13(16)9-14(15)18(26)22-19/h4-7,12H,3,8-11H2,1-2H3,(H,21,22,26)
• InChIKey: WHJOGBDWBCXUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-{methyl[(4-propyl-1,2,4-triazol-3-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-{methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.970541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0561028
• LogD (pH = 7.4): 1.0555012
• Log P: 1.0658386
• 摩尔折射率: 104.1155 cm^3
• 极化性: 38.10335 Å^3
• 极化表面积: 84.64 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: 1
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5