2-[4-(3-cyanopiperidin-1-yl)-2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid

• ChemBase编号: 570441
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(c2c(nc1N(C)C)CCN(CC(=O)O)CC2)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(nc2c1CCN(CC2)CC(=O)O)N(C)C
• InChI: InChI=1S/C18H26N6O2/c1-22(2)18-20-15-6-9-23(12-16(25)26)8-5-14(15)17(21-18)24-7-3-4-13(10-19)11-24/h13H,3-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: OLSAZGIFYWLMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanopiperidin-1-yl)-2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• IUPAC传统名: [4-(3-cyanopiperidin-1-yl)-2-(dimethylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• 别名: [4-(3-cyanopiperidin-1-yl)-2-(dimethylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.91662467
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1310356
• LogD (pH = 7.4): -1.133428
• Log P: -1.1281601
• 摩尔折射率: 101.1603 cm^3
• 极化性: 36.903706 Å^3
• 极化表面积: 96.59 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.39
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 4