2-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 840357
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2nc(nc(c2)C(C)C)N)CC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)15-10-16(23-19(21)22-15)17(26)25-9-7-20(12-25)6-3-8-24(18(20)27)11-14-4-5-14/h10,13-14H,3-9,11-12H2,1-2H3,(H2,21,22,23)
• InChIKey: GFHHRLOINHSQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-6-isopropylpyrimidine-4-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.131233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6903538
• LogD (pH = 7.4): 1.690811
• Log P: 1.6908169
• 摩尔折射率: 104.2163 cm^3
• 极化性: 39.115555 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.13
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4