2-[6-chloro-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 557791
• 分子式: C22H23ClN4OS
• 平均质量: 426.96222
• 单一同位素质量: 426.12811006
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCSCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCSCC1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23ClN4OS/c23-18-5-6-20-24-21(19(27(20)14-18)15-25-9-11-29-12-10-25)22(28)26-8-7-16-3-1-2-4-17(16)13-26/h1-6,14H,7-13,15H2
• InChIKey: FNBGSBXYSRSWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-chloro-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[6-chloro-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[6-chloro-3-(4-thiomorpholinylmethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2128403
• LogD (pH = 7.4): 3.0045848
• Log P: 3.0343552
• 摩尔折射率: 120.9435 cm^3
• 极化性: 45.452126 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.19
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3