1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 436251
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(N2CC(=O)N(Cc3cc4c(OCO4)cc3)CC2)c2c(ncn1)CNCC2
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1ncnc2c1CCNC2
• InChI: InChI=1S/C19H21N5O3/c25-18-10-24(19-14-3-4-20-8-15(14)21-11-22-19)6-5-23(18)9-13-1-2-16-17(7-13)27-12-26-16/h1-2,7,11,20H,3-6,8-10,12H2
• InChIKey: IFESPYSHELXRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.463953
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5531899
• LogD (pH = 7.4): 0.16176556
• Log P: 0.72652054
• 摩尔折射率: 99.6105 cm^3
• 极化性: 37.69354 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.77
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 3