2-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 630847
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c(nc(nc2)C2CC2)C)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H25N5O/c1-13-5-3-7-18-19(13)26-21(25-18)16-6-4-10-27(12-16)22(28)17-11-23-20(15-8-9-15)24-14(17)2/h3,5,7,11,15-16H,4,6,8-10,12H2,1-2H3,(H,25,26)
• InChIKey: IURFUTQGYPAJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7740893
• LogD (pH = 7.4): 3.1109421
• Log P: 3.1177735
• 摩尔折射率: 108.2438 cm^3
• 极化性: 42.01013 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3