6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 561042
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H29N5O/c1-16-23-19-15-27-20-7-4-3-6-17(20)14-18(19)21(24-16)22-8-5-9-26-12-10-25(2)11-13-26/h3-4,6-7H,5,8-15H2,1-2H3,(H,22,23,24)
• InChIKey: YSDJXNNZPGVAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.895462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54522383
• LogD (pH = 7.4): 1.3051472
• Log P: 2.4367828
• 摩尔折射率: 111.0214 cm^3
• 极化性: 41.640568 Å^3
• 极化表面积: 53.52 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: 2.0
• LOG S: -3.69
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5