N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 372768
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C20H27N5O/c1-21-20-23-12-17(13-24-20)14-25(2)19(26)18-5-3-4-16(11-18)10-15-6-8-22-9-7-15/h3-5,11-13,15,22H,6-10,14H2,1-2H3,(H,21,23,24)
• InChIKey: SKHSXWKUVOBYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(4-piperidinylmethyl)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): -1.459827
• LogD (pH = 7.4): -1.0012786
• Log P: 1.7733988
• 摩尔折射率: 106.3685 cm^3
• 极化性: 39.393665 Å^3
• 极化表面积: 70.15 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: 0.92
• LOG S: -2.56
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6