2-(1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 775640
• 分子式: C27H28N6OS
• 平均质量: 484.61582
• 单一同位素质量: 484.20453055
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H28N6OS/c1-19-23(17-29-33(19)27-28-12-8-24(30-27)25-7-4-16-35-25)26(34)31-14-10-22(11-15-31)32-13-9-20-5-2-3-6-21(20)18-32/h2-8,12,16-17,22H,9-11,13-15,18H2,1H3
• InChIKey: WUHGPDBTNOEZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-({5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7828452
• LogD (pH = 7.4): 2.4319496
• Log P: 3.9132853
• 摩尔折射率: 140.0789 cm^3
• 极化性: 53.489964 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4