2-{1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 336395
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N4O/c1-22-16-7-4-3-6-15(16)21-19(22)17-8-5-11-23(17)13-14-9-10-18(24-2)20-12-14/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3
• InChIKey: VNZMHJZYWWQWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5355501
• LogD (pH = 7.4): 2.9086106
• Log P: 3.059084
• 摩尔折射率: 94.2536 cm^3
• 极化性: 37.650085 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.88
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4