2,4-dimethyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 718834
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-14-17(13-19-15(2)20-14)18(23)22-11-4-3-7-16(22)8-12-21-9-5-6-10-21/h13,16H,3-12H2,1-2H3
• InChIKey: ZXANFQXIRXNOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-5-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.12183
• LogD (pH = 7.4): -0.6331218
• Log P: 1.3093164
• 摩尔折射率: 93.0477 cm^3
• 极化性: 35.229687 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4