{1-[7-(1H-imidazol-4-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 482678
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1nc[nH]c1)CC2)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(C)nc2c1CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H28N6O/c1-14-22-18-5-8-24(11-16-9-20-13-21-16)7-4-17(18)19(23-14)25-6-2-3-15(10-25)12-26/h9,13,15,26H,2-8,10-12H2,1H3,(H,20,21)
• InChIKey: MUHZMDVKEFQYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[7-(1H-imidazol-4-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[7-(1H-imidazol-4-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol
• 别名: {1-[7-(1H-imidazol-4-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.90734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3368627
• LogD (pH = 7.4): 0.6594403
• Log P: 1.2113757
• 摩尔折射率: 103.607 cm^3
• 极化性: 38.64014 Å^3
• 极化表面积: 81.17 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: 2
• Log P: -0.28
• LOG S: -1.86
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4