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

• ChemBase编号: 728271
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H30N6O2/c1-19-7-8-26(36-19)25-9-13-29-28(31-25)34-20(2)24(17-30-34)27(35)32-15-11-23(12-16-32)33-14-10-21-5-3-4-6-22(21)18-33/h3-9,13,17,23H,10-12,14-16,18H2,1-2H3
• InChIKey: BHHXIQQEVJVEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-methyl-1-[4-(5-methylfuran-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-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-({5-methyl-1-[4-(5-methyl-2-furyl)-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): 0.26550514
• LogD (pH = 7.4): 1.9146097
• Log P: 3.395945
• 摩尔折射率: 140.7296 cm^3
• 极化性: 53.465057 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.83
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4