2-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 671760
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n12c([C@@H]3CN(c4nc(c5cc(C(=O)O)ccn5)ccn4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H19N5O3/c27-19-3-1-2-18-15-8-13(11-26(18)19)10-25(12-15)21-23-7-5-16(24-21)17-9-14(20(28)29)4-6-22-17/h1-7,9,13,15H,8,10-12H2,(H,28,29)
• InChIKey: YHYUONGMSYADDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6463048
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.29930526
• LogD (pH = 7.4): -1.738794
• Log P: 1.3241483
• 摩尔折射率: 108.8233 cm^3
• 极化性: 40.870705 Å^3
• 极化表面积: 99.52 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: 1.84
• LOG S: -3.61
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3