methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(oxan-2-ylmethyl)amine

• ChemBase编号: 391654
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC1OCCCC1)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)CC1CCCCO1
• InChI: InChI=1S/C21H30N4O3/c1-16-6-5-8-25-18(15-23(2)14-17-7-3-4-11-28-17)19(22-20(16)25)21(26)24-9-12-27-13-10-24/h5-6,8,17H,3-4,7,9-15H2,1-2H3
• InChIKey: SCHHOCUMJVINQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5713309
• LogD (pH = 7.4): 1.0836551
• Log P: 1.4628687
• 摩尔折射率: 109.8278 cm^3
• 极化性: 41.453133 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.06
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5