1-methyl-5-{[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}piperidin-2-one

• ChemBase编号: 486487
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)NC1CN(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(CN1C)Nc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-25-12-14(4-5-17(25)26)22-19-15-6-9-20-10-7-16(15)23-18(24-19)13-3-2-8-21-11-13/h2-3,8,11,14,20H,4-7,9-10,12H2,1H3,(H,22,23,24)
• InChIKey: JVOGUWCQDNFOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}piperidin-2-one
• IUPAC传统名: 1-methyl-5-{[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}piperidin-2-one
• 别名: 1-methyl-5-[(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.330124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4880152
• LogD (pH = 7.4): -1.2976156
• Log P: 0.8087914
• 摩尔折射率: 112.0744 cm^3
• 极化性: 38.589867 Å^3
• 极化表面积: 83.04 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: 0.83
• LOG S: -2.48
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3