5-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 781797
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H21FN4O/c1-11-16(10-20-18(21-11)22(3)4)17(24)23-8-7-13-5-6-14(19)9-15(13)12(23)2/h5-6,9-10,12H,7-8H2,1-4H3
• InChIKey: OFDZTUNXRKVDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5886028
• LogD (pH = 7.4): 2.5895543
• Log P: 2.5895665
• 摩尔折射率: 93.1176 cm^3
• 极化性: 33.865486 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2