3,4,4-trimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 630096
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)CC(C(C1)(O)C)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H29N5O2/c1-13-14(15(24)23-11-17(2,3)18(4,25)12-23)10-19-16(20-13)22-8-6-21(5)7-9-22/h10,25H,6-9,11-12H2,1-5H3
• InChIKey: GRPJYFCVWXDXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4-trimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3,4,4-trimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: 3,4,4-trimethyl-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.04591
• LogD (pH = 7.4): 0.42376646
• Log P: 0.6233992
• 摩尔折射率: 98.8667 cm^3
• 极化性: 37.084595 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.26
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2