1-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 618430
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1Cc2c(ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H25N3O2/c1-13-10-14(2)22(19(23)21-13)9-8-20-17-6-4-15-5-7-18(24-3)12-16(15)11-17/h5,7,10,12,17,20H,4,6,8-9,11H2,1-3H3
• InChIKey: FBXFAQFMWSUDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1081243
• LogD (pH = 7.4): -0.04567637
• Log P: 2.0707014
• 摩尔折射率: 96.4071 cm^3
• 极化性: 36.55055 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 2.29
• LOG S: -3.54
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5