6-({[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 451217
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1(CCN(CC1)C)N(C)C
• Canonical SMILES: CN1CCC(CC1)(CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3)N(C)C
• InChI: InChI=1S/C21H29N5O2/c1-25(2)21(8-10-26(3)11-9-21)14-22-20-23-17-13-28-18-7-5-4-6-15(18)12-16(17)19(27)24-20/h4-7H,8-14H2,1-3H3,(H2,22,23,24,27)
• InChIKey: ALAXGGXXXRUXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-({[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-({[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}amino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.84929
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4383929
• LogD (pH = 7.4): -1.0527672
• Log P: 0.18964626
• 摩尔折射率: 110.9007 cm^3
• 极化性: 42.323013 Å^3
• 极化表面积: 69.2 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.79
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4