4,6-dimethyl-1-(2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 429042
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H28N4O/c1-15-12-17(3)24(20(25)22-15)11-9-21-16(2)13-23-10-8-18-6-4-5-7-19(18)14-23/h4-7,12,16,21H,8-11,13-14H2,1-3H3
• InChIKey: WKCVNOXOEMQFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]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): -2.0707698
• LogD (pH = 7.4): 0.11818801
• Log P: 1.8705952
• 摩尔折射率: 103.3556 cm^3
• 极化性: 39.32884 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6