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

• ChemBase编号: 488929
• 分子式: C21H36N6
• 平均质量: 372.55074
• 单一同位素质量: 372.30014518
• SMILES: n1c(nc(cc1N1CCC(NCC2N(CCC2)CC)CC1)C)N1CCCC1
• Canonical SMILES: CCN1CCCC1CNC1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H36N6/c1-3-25-12-6-7-19(25)16-22-18-8-13-26(14-9-18)20-15-17(2)23-21(24-20)27-10-4-5-11-27/h15,18-19,22H,3-14,16H2,1-2H3
• InChIKey: SYPGJEJCTJCTOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9375708
• LogD (pH = 7.4): -0.70727587
• Log P: 2.5610096
• 摩尔折射率: 114.1068 cm^3
• 极化性: 42.911415 Å^3
• 极化表面积: 47.53 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: 3.13
• LOG S: -3.58
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 6