4-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridin-2-amine

• ChemBase编号: 337451
• 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(C(=O)c1cc(ncc1)N)CC2)N1CC=CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CC=CC1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C19H22N6O/c1-13-22-16-6-11-25(19(26)14-4-7-21-17(20)12-14)10-5-15(16)18(23-13)24-8-2-3-9-24/h2-4,7,12H,5-6,8-11H2,1H3,(H2,20,21)
• InChIKey: FAJAOLIQTQUEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[4-(2,5-dihydropyrrol-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridin-2-amine
• 别名: 4-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2823576
• LogD (pH = 7.4): 1.7127708
• Log P: 1.7203768
• 摩尔折射率: 104.2666 cm^3
• 极化性: 37.147736 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.24
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2