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

• ChemBase编号: 717576
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N(CCN1CCOCC1)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N(CCN1CCOCC1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-14-19-17-5-7-23(15(2)24)6-4-16(17)18(20-14)21(3)8-9-22-10-12-25-13-11-22/h4-13H2,1-3H3
• InChIKey: KQMDIVRSCPBFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{methyl[2-(morpholin-4-yl)ethyl]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[2-(morpholin-4-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-N,2-dimethyl-N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4515371
• LogD (pH = 7.4): 0.6695001
• Log P: 0.7186139
• 摩尔折射率: 99.4831 cm^3
• 极化性: 37.35874 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4