N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 517075
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: C(=O)(c1cnc(cc1)C)NCC1CN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-13-2-4-16(10-20-13)18(24)22-9-15-6-7-23(12-15)11-14-3-5-17(19)21-8-14/h2-5,8,10,15H,6-7,9,11-12H2,1H3,(H,22,24)
• InChIKey: RYUKSSBFSCPVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.148267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69497216
• LogD (pH = 7.4): 0.9903296
• Log P: 1.3766774
• 摩尔折射率: 96.3588 cm^3
• 极化性: 36.50184 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5