N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 675189
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(ncc(C(=O)NCCN2CC(c3c(C)cccc3)CC2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O/c1-17-6-2-3-7-20(17)18-8-12-26(16-18)13-9-23-21(28)19-14-24-22(25-15-19)27-10-4-5-11-27/h2-3,6-7,14-15,18H,4-5,8-13,16H2,1H3,(H,23,28)
• InChIKey: FUDGIBFOXGSGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.689582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.011376288
• LogD (pH = 7.4): 1.7814692
• Log P: 2.7533193
• 摩尔折射率: 113.7809 cm^3
• 极化性: 42.27868 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.8
• LOG S: -4.36
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6