2-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 354516
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2Cc3c(CC2)cccc3)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C19H21N5/c1-13-18(14(2)23(3)22-13)17-8-10-20-19(21-17)24-11-9-15-6-4-5-7-16(15)12-24/h4-8,10H,9,11-12H2,1-3H3
• InChIKey: WRBHDKRASWRAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

Provided by Chembridge

• Log P: 3.0
• LOG S: -4.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 108.4279 cm^3
• 极化性: 37.05972 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3902953
• LogD (pH = 7.4): 3.3927627
• Log P: 3.3927941