N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 458701
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: N1(c2cc(ncn2)N(C)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CN(c1ncnc(c1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H30N6/c1-25(2)20-12-21(24-16-23-20)27-11-7-19(15-27)18-5-9-26(10-6-18)14-17-4-3-8-22-13-17/h3-4,8,12-13,16,18-19H,5-7,9-11,14-15H2,1-2H3
• InChIKey: HJXYJPBKKBHHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidin-4-amine
• 别名: N,N-dimethyl-6-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6232243
• LogD (pH = 7.4): 1.3382884
• Log P: 2.7070007
• 摩尔折射率: 112.3493 cm^3
• 极化性: 41.671734 Å^3
• 极化表面积: 48.39 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: 0
• Log P: 3.0
• LOG S: -4.16
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4