N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 686549
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC(N(CC)C)(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCN(C(CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)(C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-6-23(4)20(2,3)13-21-18(27)14-7-8-17-16(11-14)22-19(24(17)5)25-10-9-15(26)12-25/h7-8,11,15,26H,6,9-10,12-13H2,1-5H3,(H,21,27)/t15-/m0/s1
• InChIKey: VKCFIKLXRCEXRU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8204538
• LogD (pH = 7.4): -0.2632553
• Log P: 1.6804943
• 摩尔折射率: 108.4258 cm^3
• 极化性: 42.045708 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.78
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6