2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 626816
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2c3c(ncn2)CCC3)CCC1
• Canonical SMILES: C1Cc2c(C1)c(ncn2)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5/c1-2-8-17-16(7-1)22-18(23-17)13-5-4-10-24(11-13)19-14-6-3-9-15(14)20-12-21-19/h1-2,7-8,12-13H,3-6,9-11H2,(H,22,23)
• InChIKey: VMGXRQCSGCPQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.278118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6387923
• LogD (pH = 7.4): 3.4495988
• Log P: 3.468771
• 摩尔折射率: 94.9152 cm^3
• 极化性: 36.636475 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.07
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2