N-methyl-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 635794
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc(ccn1)NC)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C16H19N5O/c1-17-14-7-9-19-16(20-14)21-10-4-5-12(11-21)15(22)13-6-2-3-8-18-13/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,17,19,20)
• InChIKey: DABVSRCTAXPXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• 别名: {1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.137297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8348428
• LogD (pH = 7.4): 1.9021633
• Log P: 2.055236
• 摩尔折射率: 87.1203 cm^3
• 极化性: 31.734808 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.64
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4