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

• ChemBase编号: 433763
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1c(nc(cc1N1CCC(NCC2CCOCC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C21H35N5O/c1-2-18-15-20(24-21(23-18)26-9-3-4-10-26)25-11-5-19(6-12-25)22-16-17-7-13-27-14-8-17/h15,17,19,22H,2-14,16H2,1H3
• InChIKey: SJQRIGIFQUMVEJ-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-(oxan-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(oxan-4-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0578594
• LogD (pH = 7.4): -0.4800345
• Log P: 2.8423152
• 摩尔折射率: 112.0483 cm^3
• 极化性: 42.07298 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: 3.12
• LOG S: -3.58
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6