N,N,4-trimethyl-5-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 426558
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C15H21N7O/c1-10-12(8-16-15(19-10)21(2)3)14(23)22-6-4-11(5-7-22)13-17-9-18-20-13/h8-9,11H,4-7H2,1-3H3,(H,17,18,20)
• InChIKey: KSPBSYSTGLFFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 9.889375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42143604
• LogD (pH = 7.4): -0.4215085
• Log P: -0.42022684
• 摩尔折射率: 89.9681 cm^3
• 极化性: 32.02187 Å^3
• 极化表面积: 90.9 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: 1
• Log P: -0.17
• LOG S: -2.67
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3