1-(3-methoxyphenyl)-2,2-dimethyl-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 351867
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2CC(N(c3cc(OC)ccc3)CC2)(C)C)c2c(nc(n1)C)CNCC2
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)c1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C21H29N5O/c1-15-23-19-13-22-9-8-18(19)20(24-15)25-10-11-26(21(2,3)14-25)16-6-5-7-17(12-16)27-4/h5-7,12,22H,8-11,13-14H2,1-4H3
• InChIKey: FIDUFGCBFMNRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-2,2-dimethyl-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(3-methoxyphenyl)-2,2-dimethyl-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9571467
• LogD (pH = 7.4): 2.6933467
• Log P: 3.291482
• 摩尔折射率: 110.193 cm^3
• 极化性: 41.25281 Å^3
• 极化表面积: 53.52 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.58
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3