N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 784659
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H19N5O3/c26-18(14-5-3-7-21-11-14)22-8-9-23-20-24-16-12-28-17-6-2-1-4-13(17)10-15(16)19(27)25-20/h1-7,11H,8-10,12H2,(H,22,26)(H2,23,24,25,27)
• InChIKey: DMBDCQMOIDEDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)ethyl]pyridine-3-carboxamide
• 别名: N-{2-[(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 9.019056
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.61947024
• LogD (pH = 7.4): 0.6310707
• Log P: 0.64050305
• 摩尔折射率: 103.4481 cm^3
• 极化性: 38.668285 Å^3
• 极化表面积: 104.71 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: 3
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5