1-(2,3-dihydro-1H-inden-2-yl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane

• ChemBase编号: 863554
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O/c27-21(20-19-18(6-7-22-20)23-14-24-19)26-9-3-8-25(10-11-26)17-12-15-4-1-2-5-16(15)13-17/h1-2,4-5,14,17,20,22H,3,6-13H2,(H,23,24)
• InChIKey: PKKVXCYURAICSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane
• 别名: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0152574
• LogD (pH = 7.4): -0.3215527
• Log P: 0.88038146
• 摩尔折射率: 105.8947 cm^3
• 极化性: 40.671844 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 0.87
• LOG S: -2.61
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2