4-(4-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 523281
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1c(N2CCC(NCc3nc4c([nH]3)cc(cc4)OC)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H25N7O/c1-12-9-18(25-19(20)22-12)26-7-5-13(6-8-26)21-11-17-23-15-4-3-14(27-2)10-16(15)24-17/h3-4,9-10,13,21H,5-8,11H2,1-2H3,(H,23,24)(H2,20,22,25)
• InChIKey: GJLWUAJZLBIERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[(6-methoxy-1H-benzimidazol-2-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.426295
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2171855
• LogD (pH = 7.4): -0.3709008
• Log P: 1.3034518
• 摩尔折射率: 106.172 cm^3
• 极化性: 40.84784 Å^3
• 极化表面积: 104.98 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: 3
• Log P: 2.23
• LOG S: -2.78
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5