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

• ChemBase编号: 579353
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N(CCCN1CCCC1)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N(CCCN1CCCC1)C)C
• InChI: InChI=1S/C19H31N5O/c1-15-20-18-8-14-24(16(2)25)13-7-17(18)19(21-15)22(3)9-6-12-23-10-4-5-11-23/h4-14H2,1-3H3
• InChIKey: JDRGPJRYZZWQCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.16

JChem

• 摩尔折射率: 102.815 cm^3
• 极化性: 38.494194 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2735486
• LogD (pH = 7.4): -0.45955366
• Log P: 1.4593344