2-methyl-4-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)-6-propylpyrimidine

• ChemBase编号: 570044
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2cc(no2)C(C)C)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H29N5O/c1-5-6-16-11-19(21-15(4)20-16)24-9-7-23(8-10-24)13-17-12-18(14(2)3)22-25-17/h11-12,14H,5-10,13H2,1-4H3
• InChIKey: OUTSMLHHWZOABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)-6-propylpyrimidine
• IUPAC传统名: 4-{4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 4-{4-[(3-isopropylisoxazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6115671
• LogD (pH = 7.4): 3.7776968
• Log P: 3.9318156
• 摩尔折射率: 101.6833 cm^3
• 极化性: 37.90898 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.83
• LOG S: -3.12
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6