2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 337429
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-26-20-21-12-17(13-22-20)19(25)23-10-7-18(8-11-23)24-9-6-15-4-2-3-5-16(15)14-24/h2-5,12-13,18H,6-11,14H2,1H3
• InChIKey: LAKOFSATGDIGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6766072
• LogD (pH = 7.4): 0.9777015
• Log P: 2.4458988
• 摩尔折射率: 107.6723 cm^3
• 极化性: 40.607494 Å^3
• 极化表面积: 49.33 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: 2.11
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3