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

• ChemBase编号: 637491
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(nc2c(c1NCc1cc3c(OCO3)cc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-12(25)24-7-6-14-15(10-24)21-19(23(2)3)22-18(14)20-9-13-4-5-16-17(8-13)27-11-26-16/h4-5,8H,6-7,9-11H2,1-3H3,(H,20,21,22)
• InChIKey: HNIHNYPJMRXDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N~4~-(1,3-benzodioxol-5-ylmethyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.603798
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9775093
• LogD (pH = 7.4): 1.5264022
• Log P: 1.541159
• 摩尔折射率: 103.585 cm^3
• 极化性: 38.10967 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.68
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4