N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 472894
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2n[nH]c(c2)C2CC2)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H31N7/c1-15-12-20(24-21(23-15)28-8-2-3-9-28)27-10-6-17(7-11-27)22-14-18-13-19(26-25-18)16-4-5-16/h12-13,16-17,22H,2-11,14H2,1H3,(H,25,26)
• InChIKey: AKGWLSQNSGDUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.075855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0293782
• LogD (pH = 7.4): 0.9639797
• Log P: 2.453452
• 摩尔折射率: 114.2488 cm^3
• 极化性: 42.177654 Å^3
• 极化表面积: 72.97 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: 2
• Log P: 3.26
• LOG S: -3.76
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6