2-(dimethylamino)-4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 671432
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(nc(c(C(=O)NCC2(N3CCN(CC3)C)CCCC2)cn1)C)N(C)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H32N6O/c1-15-16(13-20-18(22-15)23(2)3)17(26)21-14-19(7-5-6-8-19)25-11-9-24(4)10-12-25/h13H,5-12,14H2,1-4H3,(H,21,26)
• InChIKey: PAMVEUIZYIHJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5346501
• LogD (pH = 7.4): 0.23842792
• Log P: 1.1864866
• 摩尔折射率: 106.0355 cm^3
• 极化性: 39.816437 Å^3
• 极化表面积: 64.6 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5