2-[1-(cyclopropylmethyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 476482
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-16(10-19-18(20-13)21(2)3)17(25)23-8-7-22(11-14-4-5-14)15(12-23)6-9-24/h10,14-15,24H,4-9,11-12H2,1-3H3
• InChIKey: LJZFCOFCUHSCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-yl]ethanol
• 别名: 2-(1-(cyclopropylmethyl)-4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7492114
• LogD (pH = 7.4): -0.079651065
• Log P: 0.32324958
• 摩尔折射率: 99.3802 cm^3
• 极化性: 37.084793 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.24
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6