N-(adamantan-1-yl)-2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 356915
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)NC13CC4CC(C3)CC(C1)C4)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N5O2/c1-24(2)18-21-16-11-25(4-3-15(16)17(26)22-18)19(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h12-14H,3-11H2,1-2H3,(H,23,27)(H,21,22,26)
• InChIKey: OEMLADLHCIRWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-1-adamantyl-2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.006225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7248173
• LogD (pH = 7.4): 0.7387224
• Log P: 0.7484808
• 摩尔折射率: 103.3943 cm^3
• 极化性: 39.12586 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2