2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 855671
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(nc2c(c1NCc1nc(sc1)C)CCN(CC2)C)c1occc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1csc(n1)C)c1ccco1
• InChI: InChI=1S/C18H21N5OS/c1-12-20-13(11-25-12)10-19-17-14-5-7-23(2)8-6-15(14)21-18(22-17)16-4-3-9-24-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,21,22)
• InChIKey: IUGIFBUDZHMEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.820086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27958038
• LogD (pH = 7.4): 1.5014066
• Log P: 2.6275353
• 摩尔折射率: 110.8006 cm^3
• 极化性: 37.651573 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 1.35
• LOG S: -1.94
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4