1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 661137
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-13-14(11-18-16(19-13)21(4)5)15(23)22-9-6-7-17(24,8-10-22)12-20(2)3/h11,24H,6-10,12H2,1-5H3
• InChIKey: XMBDEYQCGPQJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2327847
• LogD (pH = 7.4): -1.7230712
• Log P: 0.043763433
• 摩尔折射率: 96.8378 cm^3
• 极化性: 35.969536 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.02
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4