N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 472952
• 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)N[C@H]2C[C@H](N)CC2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C16H26N6O/c1-11-14(15(23)20-13-4-3-12(17)9-13)10-18-16(19-11)22-7-5-21(2)6-8-22/h10,12-13H,3-9,17H2,1-2H3,(H,20,23)/t12-,13-/m1/s1
• InChIKey: BKYFRSHJQRNTBZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1952095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0119724
• LogD (pH = 7.4): -2.9921868
• Log P: -0.32232103
• 摩尔折射率: 91.4102 cm^3
• 极化性: 34.29936 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.87
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3