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

• ChemBase编号: 376081
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCCC1COCC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCCC1COCC1
• InChI: InChI=1S/C21H35N5O/c1-17-15-20(24-21(23-17)26-10-2-3-11-26)25-12-6-19(7-13-25)22-9-4-5-18-8-14-27-16-18/h15,18-19,22H,2-14,16H2,1H3
• InChIKey: OCHUNMKBVNOJHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3831515
• LogD (pH = 7.4): -0.7496008
• Log P: 2.586348
• 摩尔折射率: 112.0224 cm^3
• 极化性: 42.073486 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.26
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7