N-methyl-2-[methyl({2-methyl-7-[(3E)-pent-3-enoyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl})amino]acetamide

• ChemBase编号: 852036
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C/C=C/C)CC2)N(CC(=O)NC)C
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(CC1)nc(nc2N(CC(=O)NC)C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-6-7-17(25)23-10-8-14-15(9-11-23)20-13(2)21-18(14)22(4)12-16(24)19-3/h5-6H,7-12H2,1-4H3,(H,19,24)/b6-5+
• InChIKey: TZENZVZASNZALI-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({2-methyl-7-[(3E)-pent-3-enoyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl})amino]acetamide
• IUPAC传统名: N-methyl-2-[methyl({2-methyl-7-[(3E)-pent-3-enoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl})amino]acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-{2-methyl-7-[(3E)-pent-3-enoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.091746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84579104
• LogD (pH = 7.4): 1.1631805
• Log P: 1.1692014
• 摩尔折射率: 100.1385 cm^3
• 极化性: 36.837795 Å^3
• 极化表面积: 78.43 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: 0.54
• LOG S: -2.18
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5