N-cyclobutyl-7-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 571469
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1cnc(nc1)OC)CC2)NC1CCC1
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(CC1)nc(nc2NC1CCC1)C
• InChI: InChI=1S/C19H26N6O/c1-13-22-17-7-9-25(12-14-10-20-19(26-2)21-11-14)8-6-16(17)18(23-13)24-15-4-3-5-15/h10-11,15H,3-9,12H2,1-2H3,(H,22,23,24)
• InChIKey: INPYKQCISORBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-7-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclobutyl-7-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclobutyl-7-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.67443806
• LogD (pH = 7.4): 1.3007926
• Log P: 2.0906808
• 摩尔折射率: 103.3818 cm^3
• 极化性: 38.259243 Å^3
• 极化表面积: 76.06 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.2
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 5