N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 416586
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C22H30N4O/c1-16-23-20-15-27-21-11-7-4-8-17(21)14-19(20)22(24-16)26(3)13-12-25(2)18-9-5-6-10-18/h4,7-8,11,18H,5-6,9-10,12-15H2,1-3H3
• InChIKey: YEXVTVGVTNCRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-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: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-cyclopentyl-N,N'-dimethyl-N'-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8773958
• LogD (pH = 7.4): 2.2117786
• Log P: 4.4584394
• 摩尔折射率: 110.7539 cm^3
• 极化性: 41.95806 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.84
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5