1-methyl-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 513652
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)17-21-11-15(14(3)22-17)18(26)24-10-9-23(4)19(12-24)6-5-16(25)20-8-7-19/h11,13H,5-10,12H2,1-4H3,(H,20,25)
• InChIKey: JGLSNUZGJONYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.011489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9433174
• LogD (pH = 7.4): -0.24113372
• Log P: 0.21560048
• 摩尔折射率: 100.7756 cm^3
• 极化性: 38.29942 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.5
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2