(1R,9S)-5-amino-12-methyl-3-[5-(1H-pyrazol-3-yl)furan-2-yl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 332971
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c12c(c3oc(c4n[nH]cc4)cc3)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)c1n[nH]cc1)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C19H18N6O/c1-25-10-2-3-14(25)18-13(8-10)23-19(21)11(9-20)17(18)16-5-4-15(26-16)12-6-7-22-24-12/h4-7,10,14H,2-3,8H2,1H3,(H2,21,23)(H,22,24)/t10-,14+/m0/s1
• InChIKey: LRLWTJYPXWSLJA-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-[5-(1H-pyrazol-3-yl)furan-2-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-12-methyl-3-[5-(1H-pyrazol-3-yl)furan-2-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-10-methyl-4-[5-(1H-pyrazol-3-yl)-2-furyl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.300529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6517796
• LogD (pH = 7.4): 1.1183362
• Log P: 1.8783742
• 摩尔折射率: 98.6487 cm^3
• 极化性: 39.046646 Å^3
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.42
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 2