1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 477543
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc2c1CCN(C(=O)Cc1cn(cc1)C)CC2)N)N1CCCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(CC1)nc(nc2N1CCCC1)N
• InChI: InChI=1S/C19H26N6O/c1-23-9-4-14(13-23)12-17(26)24-10-5-15-16(6-11-24)21-19(20)22-18(15)25-7-2-3-8-25/h4,9,13H,2-3,5-8,10-12H2,1H3,(H2,20,21,22)
• InChIKey: BMADYMPPBGSQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 7-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.698614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6157257
• LogD (pH = 7.4): 1.6122683
• Log P: 1.6724586
• 摩尔折射率: 104.3299 cm^3
• 极化性: 38.044975 Å^3
• 极化表面积: 80.28 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: 1.38
• LOG S: -2.96
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3