3-ethyl-6-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 862707
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: [C@@]123[C@@](CN(C(=O)c4cc5c(n(c(n5)N)CC)nc4)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1C[C@]23[C@](C1)(CN(C3)C)CN(C2)C
• InChI: InChI=1S/C19H27N7O/c1-4-26-15-14(22-17(26)20)5-13(6-21-15)16(27)25-11-18-7-23(2)8-19(18,12-25)10-24(3)9-18/h5-6H,4,7-12H2,1-3H3,(H2,20,22)/t18-,19?
• InChIKey: OOVMQALKHMOENN-NZANSXMDSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-3-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-3-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 6-{[(3as,6as)-5,8-dimethyldihydro-1H,4H-3a,6a-(methanoiminomethano)pyrrolo[3,4-c]pyrrol-2-yl]carbonyl}-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.971328
• LogD (pH = 7.4): -2.3439631
• Log P: -0.6335985
• 摩尔折射率: 104.7652 cm^3
• 极化性: 39.94984 Å^3
• 极化表面积: 83.52 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: 1
• Log P: -0.95
• LOG S: -2.44
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 2