1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 470153
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12n(cnc2cc(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)cn1)C
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-25-15-24-20-13-18(14-23-21(20)25)22(28)27-10-8-26(9-11-27)19-7-6-16-4-2-3-5-17(16)12-19/h2-5,13-15,19H,6-12H2,1H3
• InChIKey: JMERNIYKCPBNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 3-methyl-6-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30500036
• LogD (pH = 7.4): 1.9583994
• Log P: 2.3354402
• 摩尔折射率: 109.5312 cm^3
• 极化性: 41.9311 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2