4-methyl-6-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 506822
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)N)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H28N8O/c1-13-11-15(21-18(19)20-13)26-5-3-14(4-6-26)17-23-22-16(24(17)2)12-25-7-9-27-10-8-25/h11,14H,3-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: YOGUTMOKKSSLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8512603
• LogD (pH = 7.4): -0.64211
• Log P: 0.067051135
• 摩尔折射率: 107.9511 cm^3
• 极化性: 38.997707 Å^3
• 极化表面积: 98.22 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.27
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4