{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 384317
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(ncc(cn1)CNCC1CN(CC1)CCCOC)c1cc(ccc1)C
• Canonical SMILES: COCCCN1CCC(C1)CNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N4O/c1-17-5-3-6-20(11-17)21-23-14-19(15-24-21)13-22-12-18-7-9-25(16-18)8-4-10-26-2/h3,5-6,11,14-15,18,22H,4,7-10,12-13,16H2,1-2H3
• InChIKey: YXTCZHUMONAKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1088388
• LogD (pH = 7.4): -0.5936921
• Log P: 2.46341
• 摩尔折射率: 117.9008 cm^3
• 极化性: 42.039497 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.5
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 9