4-methyl-2-(4-methylpiperazin-1-yl)-N-[(2R)-pyrrolidin-2-ylmethyl]pyrimidine-5-carboxamide

• ChemBase编号: 655028
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(nc(c(C(=O)NC[C@@H]2NCCC2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NC[C@H]1CCCN1
• InChI: InChI=1S/C16H26N6O/c1-12-14(15(23)18-10-13-4-3-5-17-13)11-19-16(20-12)22-8-6-21(2)7-9-22/h11,13,17H,3-10H2,1-2H3,(H,18,23)/t13-/m1/s1
• InChIKey: FBTPINAEJPEKFC-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[(2R)-pyrrolidin-2-ylmethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[(2R)-pyrrolidin-2-ylmethyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[(2R)-pyrrolidin-2-ylmethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.067924
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.916
• LogD (pH = 7.4): -3.1096258
• Log P: -0.009467433
• 摩尔折射率: 91.6492 cm^3
• 极化性: 34.299377 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.08
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4