N-ethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 623860
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C19H24N4OS/c1-3-20-19-21-12-15(13-22-19)18(24)23-9-7-16(8-10-23)25-17-6-4-5-14(2)11-17/h4-6,11-13,16H,3,7-10H2,1-2H3,(H,20,21,22)
• InChIKey: JSXCGROUKOGNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.322101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5999777
• LogD (pH = 7.4): 2.600064
• Log P: 2.600065
• 摩尔折射率: 105.902 cm^3
• 极化性: 39.078632 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5