methyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(oxan-2-ylmethyl)amine

• ChemBase编号: 445474
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(ncc(cn1)CN(CC1OCCCC1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccc1C)CC1CCCCO1
• InChI: InChI=1S/C19H25N3O/c1-15-7-3-4-9-18(15)19-20-11-16(12-21-19)13-22(2)14-17-8-5-6-10-23-17/h3-4,7,9,11-12,17H,5-6,8,10,13-14H2,1-2H3
• InChIKey: MHPRQSHUBKYVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-[2-(2-methylphenyl)pyrimidin-5-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4487724
• LogD (pH = 7.4): 3.1371994
• Log P: 3.5668073
• 摩尔折射率: 104.573 cm^3
• 极化性: 36.826004 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.16
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5