(2R)-2-methyl-4-[(E)-(pyridin-4-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 196658
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccncc1)C
• Canonical SMILES: O=C1CN(/N=C/c2ccncc2)C(=O)[C@@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H19N5O2/c1-21-19-16(15-4-2-3-5-17(15)24-19)8-11-25(21)18(27)13-26(20(21)28)23-12-14-6-9-22-10-7-14/h2-7,9-10,12,24H,8,11,13H2,1H3/b23-12+/t21-/m1/s1
• InChIKey: CMPWCCUOARNOJZ-OVRHDEQLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-4-[(E)-(pyridin-4-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2R)-2-methyl-4-[(E)-(pyridin-4-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164252568
• PubChem CID: 9692050

理论计算性质

• Acid pKa: 14.98768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3411995
• LogD (pH = 7.4): 1.3622559
• Log P: 1.3625327
• 摩尔折射率: 104.7907 cm^3
• 极化性: 40.625267 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds