2-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 472462
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C18H29N7O/c19-18-21-15-4-6-20-5-3-14(15)17(22-18)25-11-9-23(10-12-25)13-16(26)24-7-1-2-8-24/h20H,1-13H2,(H2,19,21,22)
• InChIKey: YCHGCJCJDNFTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.574512
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.488678
• LogD (pH = 7.4): -2.3096583
• Log P: -0.10987125
• 摩尔折射率: 104.1369 cm^3
• 极化性: 38.528965 Å^3
• 极化表面积: 90.62 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 3