N-ethyl-5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 662889
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C18H26N6O2/c1-3-19-18-21-12-15(13-22-18)17(25)24-7-4-14(5-8-24)16-20-6-9-23(16)10-11-26-2/h6,9,12-14H,3-5,7-8,10-11H2,1-2H3,(H,19,21,22)
• InChIKey: KRGIQDJFHYHMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.3221245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3654042
• LogD (pH = 7.4): 0.27759692
• Log P: 0.30709743
• 摩尔折射率: 101.6144 cm^3
• 极化性: 37.25689 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.37
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7