{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 442518
• 分子式: C24H25ClN6O
• 平均质量: 448.9479
• 单一同位素质量: 448.17783713
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCn1cncc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)CCn1cncc1
• InChI: InChI=1S/C24H25ClN6O/c1-28(12-13-29-11-9-26-17-29)16-21-23(27-22-7-6-20(25)15-31(21)22)24(32)30-10-8-18-4-2-3-5-19(18)14-30/h2-7,9,11,15,17H,8,10,12-14,16H2,1H3
• InChIKey: YCWYRVZYZYSPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41735122
• LogD (pH = 7.4): 2.1844456
• Log P: 2.5801232
• 摩尔折射率: 127.5239 cm^3
• 极化性: 47.60884 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.05
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6