2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 415159
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(N3Cc4c(CC3)cccc4)CC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H28N6/c1-17-21(16-27(2)26-17)22-7-11-24-23(25-22)28-13-9-20(10-14-28)29-12-8-18-5-3-4-6-19(18)15-29/h3-7,11,16,20H,8-10,12-15H2,1-2H3
• InChIKey: JKRFLUQQZKUQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-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): 0.11017092
• LogD (pH = 7.4): 1.7743477
• Log P: 3.220039
• 摩尔折射率: 128.7293 cm^3
• 极化性: 45.3097 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3