N,N-diethyl-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 423883
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnc(nc1)C)CC
• InChI: InChI=1S/C14H22N4O/c1-4-17(5-2)13-6-7-18(10-13)14(19)12-8-15-11(3)16-9-12/h8-9,13H,4-7,10H2,1-3H3
• InChIKey: LLHQGLGBSNHHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(2-methylpyrimidin-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.973092
• LogD (pH = 7.4): -1.4945244
• Log P: 0.46424496
• 摩尔折射率: 76.3014 cm^3
• 极化性: 28.672503 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: -0.58
• LOG S: -1.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4