N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 513824
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccccc1C1CNCC1)C
• InChI: InChI=1S/C18H23N5O/c1-19-18-21-9-13(10-22-18)12-23(2)17(24)16-6-4-3-5-15(16)14-7-8-20-11-14/h3-6,9-10,14,20H,7-8,11-12H2,1-2H3,(H,19,21,22)
• InChIKey: XBMVAWZFFNLTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2741148
• LogD (pH = 7.4): -1.9078549
• Log P: 0.9622151
• 摩尔折射率: 97.0895 cm^3
• 极化性: 35.709972 Å^3
• 极化表面积: 70.15 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: 2
• Log P: -0.34
• LOG S: -2.59
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5