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

• ChemBase编号: 486279
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(N(CC3OCCCC3)C)ncnc1CCN(C(=O)C=C(C)C)CC2
• Canonical SMILES: CC(=CC(=O)N1CCc2c(CC1)c(ncn2)N(CC1CCCCO1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)12-19(25)24-9-7-17-18(8-10-24)21-14-22-20(17)23(3)13-16-6-4-5-11-26-16/h12,14,16H,4-11,13H2,1-3H3
• InChIKey: RJSOLUNLTDMSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[methyl(oxan-2-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}but-2-en-1-one
• IUPAC传统名: 3-methyl-1-{4-[methyl(oxan-2-ylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}but-2-en-1-one
• 别名: N-methyl-7-(3-methylbut-2-enoyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4828217
• LogD (pH = 7.4): 2.5277433
• Log P: 2.528348
• 摩尔折射率: 105.224 cm^3
• 极化性: 39.339176 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4