N-[(1R,3R)-3-aminocyclopentyl]-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 722030
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H]1C[C@H](N)CC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H25N5O2/c1-22-15-6-3-11(16(23)20-13-5-4-12(18)10-13)9-14(15)21-17(22)19-7-8-24-2/h3,6,9,12-13H,4-5,7-8,10,18H2,1-2H3,(H,19,21)(H,20,23)/t12-,13-/m1/s1
• InChIKey: NFFHEQLIERTHLO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.764953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.139127
• LogD (pH = 7.4): -2.03038
• Log P: 0.4558566
• 摩尔折射率: 94.2475 cm^3
• 极化性: 36.593365 Å^3
• 极化表面积: 94.2 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: 3
• Log P: -0.03
• LOG S: -2.9
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 6