1-methyl-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one

• ChemBase编号: 647642
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(N2CC(=O)N(CC2)C)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: O=C1CN(CCN1C)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C14H21N5O/c1-10-16-12-4-6-15-5-3-11(12)14(17-10)19-8-7-18(2)13(20)9-19/h15H,3-9H2,1-2H3
• InChIKey: YAQGVJLUWAJFDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.545372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0288627
• LogD (pH = 7.4): -1.8038753
• Log P: 0.31922004
• 摩尔折射率: 78.5548 cm^3
• 极化性: 29.149158 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.71
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1