6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 426993
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(c(C(=O)NC3CN(c4ncccn4)CCC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H22N6O2/c1-12-16-17(14-6-2-7-15(14)24-19(16)28-25-12)18(27)23-13-5-3-10-26(11-13)20-21-8-4-9-22-20/h4,8-9,13H,2-3,5-7,10-11H2,1H3,(H,23,27)
• InChIKey: JTSISMMZESTZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: 3-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.309966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7221789
• LogD (pH = 7.4): 1.7243242
• Log P: 1.7243516
• 摩尔折射率: 104.9865 cm^3
• 极化性: 38.971973 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.76
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3