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

• ChemBase编号: 428435
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCCC1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23ClN4O/c23-18-7-8-20-24-21(19(27(20)14-18)15-25-10-3-4-11-25)22(28)26-12-9-16-5-1-2-6-17(16)13-26/h1-2,5-8,14H,3-4,9-13,15H2
• InChIKey: ZJVNNBWKHDPDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-chloro-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[6-chloro-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[6-chloro-3-(1-pyrrolidinylmethyl)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): 1.3361261
• LogD (pH = 7.4): 2.8497956
• Log P: 3.0789938
• 摩尔折射率: 113.1244 cm^3
• 极化性: 42.38788 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: 3.67
• LOG S: -4.09
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3