2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide

• ChemBase编号: 422347
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(nc(n1)C)CCN(c1c(C(=O)N)cccn1)CC2)N1CC=CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CC=CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H22N6O/c1-13-22-16-7-12-25(18-15(17(20)26)5-4-8-21-18)11-6-14(16)19(23-13)24-9-2-3-10-24/h2-5,8H,6-7,9-12H2,1H3,(H2,20,26)
• InChIKey: QRADXORRQUSHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2,5-dihydropyrrol-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide
• 别名: 2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.746932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.267373
• LogD (pH = 7.4): 2.2002962
• Log P: 2.23232
• 摩尔折射率: 104.2014 cm^3
• 极化性: 36.99818 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3