2-(dimethylamino)-4-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 481648
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nc(c(C(=O)NC2CN(c3ncccn3)CCC2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H23N7O/c1-12-14(10-20-17(21-12)23(2)3)15(25)22-13-6-4-9-24(11-13)16-18-7-5-8-19-16/h5,7-8,10,13H,4,6,9,11H2,1-3H3,(H,22,25)
• InChIKey: BVNKJCPVPLFWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.193017
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1696943
• LogD (pH = 7.4): 1.1728169
• Log P: 1.1728568
• 摩尔折射率: 98.0026 cm^3
• 极化性: 35.416798 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4