N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 438122
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1nc(C)nc(c1)C1CCNCC1
• InChI: InChI=1S/C17H29N5/c1-3-22-10-4-5-15(22)12-19-17-11-16(20-13(2)21-17)14-6-8-18-9-7-14/h11,14-15,18H,3-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: UUCAQIYSGDHTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.880484
• LogD (pH = 7.4): -2.3306947
• Log P: 1.7411034
• 摩尔折射率: 92.856 cm^3
• 极化性: 35.057545 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 1.8
• LOG S: -1.94
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5