6-cyclopropyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

• ChemBase编号: 671559
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(cc(C2CC2)ncn1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H23N5/c1-2-8-19-16(3-1)12-23-9-6-15(7-10-23)22-18-11-17(14-4-5-14)20-13-21-18/h1-3,8,11,13-15H,4-7,9-10,12H2,(H,20,21,22)
• InChIKey: FBFMMLDYQZKAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.31307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38489854
• LogD (pH = 7.4): 1.4214218
• Log P: 1.6432163
• 摩尔折射率: 92.6049 cm^3
• 极化性: 34.933136 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.91
• LOG S: -0.49
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5