1-{4-[(cyclohex-1-en-1-ylmethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methoxyethan-1-one

• ChemBase编号: 779455
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)COC)CC2)NCC1=CCCCC1
• Canonical SMILES: COCC(=O)N1CCc2c(CC1)c(NCC1=CCCCC1)nc(n2)C
• InChI: InChI=1S/C19H28N4O2/c1-14-21-17-9-11-23(18(24)13-25-2)10-8-16(17)19(22-14)20-12-15-6-4-3-5-7-15/h6H,3-5,7-13H2,1-2H3,(H,20,21,22)
• InChIKey: JHBCOZBVMGNNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclohex-1-en-1-ylmethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(cyclohex-1-en-1-ylmethyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methoxyethanone
• 别名: N-(cyclohex-1-en-1-ylmethyl)-7-(methoxyacetyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.832703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4548935
• LogD (pH = 7.4): 1.8423454
• Log P: 1.8504417
• 摩尔折射率: 101.1261 cm^3
• 极化性: 37.424538 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5