{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(propan-2-yloxy)propyl]amine

• ChemBase编号: 774194
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(ncc(cn1)CNCCCOC(C)C)c1cc(ccc1)C
• Canonical SMILES: CC(OCCCNCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H25N3O/c1-14(2)22-9-5-8-19-11-16-12-20-18(21-13-16)17-7-4-6-15(3)10-17/h4,6-7,10,12-14,19H,5,8-9,11H2,1-3H3
• InChIKey: DTGPOHNRLGHTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[3-(propan-2-yloxy)propyl]amine
• IUPAC传统名: (3-isopropoxypropyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: (3-isopropoxypropyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.006943605
• LogD (pH = 7.4): 1.5316463
• Log P: 3.1361625
• 摩尔折射率: 101.4989 cm^3
• 极化性: 35.718143 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.8
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 8