N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 791534
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(nc(cc1N(CC1(CN(CC1)C)C)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C18H31N5O/c1-5-15-12-16(20-17(19-15)23-8-10-24-11-9-23)22(4)14-18(2)6-7-21(3)13-18/h12H,5-11,13-14H2,1-4H3
• InChIKey: RIRHGUQHTICJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-6-ethyl-N-methyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0211182
• LogD (pH = 7.4): 0.89694744
• Log P: 2.7292187
• 摩尔折射率: 100.0441 cm^3
• 极化性: 37.27726 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.89
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5