N-methyl-2-(4-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 524275
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(nnn(c1)CC1CCN(c2nc(ccn2)NC)CC1)c1ncccc1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N8/c1-19-17-5-9-21-18(22-17)25-10-6-14(7-11-25)12-26-13-16(23-24-26)15-4-2-3-8-20-15/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,19,21,22)
• InChIKey: XBCOTYPKZYQRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-(4-{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• 别名: N-methyl-2-(4-{[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1932656
• LogD (pH = 7.4): 2.2628193
• Log P: 2.422522
• 摩尔折射率: 113.4389 cm^3
• 极化性: 38.48453 Å^3
• 极化表面积: 84.65 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.76
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5