1-[4-(cycloheptylamino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 368124
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC1CCCCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCCCCC1)N(C)C
• InChI: InChI=1S/C18H29N5O/c1-13(24)23-11-10-15-16(12-23)20-18(22(2)3)21-17(15)19-14-8-6-4-5-7-9-14/h14H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: SWZNZYRBNNXFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cycloheptylamino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(cycloheptylamino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-cycloheptyl-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: 19.591125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8652433
• LogD (pH = 7.4): 2.4221325
• Log P: 2.4372916
• 摩尔折射率: 98.8207 cm^3
• 极化性: 36.344357 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.75
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3