2-cyclopropyl-4-methyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 458498
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H20N6O/c1-12-14(11-20-15(21-12)13-3-4-13)16(24)22-7-9-23(10-8-22)17-18-5-2-6-19-17/h2,5-6,11,13H,3-4,7-10H2,1H3
• InChIKey: QDZHXBFFZDFCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-4-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1943324
• LogD (pH = 7.4): 1.1965036
• Log P: 1.1965314
• 摩尔折射率: 91.3681 cm^3
• 极化性: 33.46969 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.02
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3