4-ethyl-N,N-dimethyl-6-(4-{[(2-methyloxolan-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 430607
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(nc(cc1N1CCC(NCC2(OCCC2)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCC1(C)CCCO1
• InChI: InChI=1S/C19H33N5O/c1-5-15-13-17(22-18(21-15)23(3)4)24-10-7-16(8-11-24)20-14-19(2)9-6-12-25-19/h13,16,20H,5-12,14H2,1-4H3
• InChIKey: ONTMNHLEWANJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-(4-{[(2-methyloxolan-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-(4-{[(2-methyloxolan-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-(4-{[(2-methyltetrahydrofuran-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2024636
• LogD (pH = 7.4): -0.23950925
• Log P: 2.7138965
• 摩尔折射率: 104.1067 cm^3
• 极化性: 39.118504 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.12
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6