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

• ChemBase编号: 435809
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(c(c2c(nc1N)C[C@H]1N[C@@H]2CC1)c1cnc(nc1)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccco1)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C19H16N6O/c20-7-12-16(10-8-22-19(23-9-10)15-2-1-5-26-15)17-13-4-3-11(24-13)6-14(17)25-18(12)21/h1-2,5,8-9,11,13,24H,3-4,6H2,(H2,21,25)/t11-,13+/m0/s1
• InChIKey: XTDUUHAKOUGCOY-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.402899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6425887
• LogD (pH = 7.4): -0.94895643
• Log P: 1.704119
• 摩尔折射率: 107.1003 cm^3
• 极化性: 37.92371 Å^3
• 极化表面积: 113.65 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.1
• 极化表面积: 113.65 Å^2
• 可自由旋转的化学键: 2