3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 331077
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)N1CCCC1)CCc1nncn1C
• InChI: InChI=1S/C19H27N7O/c1-24-14-22-23-17(24)4-5-19(27)26-10-6-15(7-11-26)16-12-18(21-13-20-16)25-8-2-3-9-25/h12-15H,2-11H2,1H3
• InChIKey: RNEILJCLECPHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2350291
• LogD (pH = 7.4): 0.29142857
• Log P: 0.29219803
• 摩尔折射率: 106.4104 cm^3
• 极化性: 38.837555 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.2
• LOG S: -3.38
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5