3-ethyl-6-{1-methyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 737707
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nc2c1ncc(C(=O)N1CC3(N(CC1)C)CCNCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C18H27N7O/c1-3-25-15-14(22-17(25)19)10-13(11-21-15)16(26)24-9-8-23(2)18(12-24)4-6-20-7-5-18/h10-11,20H,3-9,12H2,1-2H3,(H2,19,22)
• InChIKey: VIQWSCSLTFFBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-{1-methyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-{1-methyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(1-methyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2857957
• LogD (pH = 7.4): -2.8942776
• Log P: -0.4422594
• 摩尔折射率: 101.5511 cm^3
• 极化性: 38.835514 Å^3
• 极化表面积: 92.31 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: -0.47
• LOG S: -2.27
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 2