1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methyl-N-(oxolan-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 395254
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1c(nc(cc1N1CCC(N(CC2COCC2)C)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N(CC1COCC1)C
• InChI: InChI=1S/C21H35N5O/c1-3-18-14-20(23-21(22-18)26-9-4-5-10-26)25-11-6-19(7-12-25)24(2)15-17-8-13-27-16-17/h14,17,19H,3-13,15-16H2,1-2H3
• InChIKey: BBBGFLWFWRGGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methyl-N-(oxolan-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methyl-N-(oxolan-3-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3222945
• LogD (pH = 7.4): -0.35316432
• Log P: 2.8223512
• 摩尔折射率: 112.6432 cm^3
• 极化性: 42.07298 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 3.18
• LOG S: -3.63
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6