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

• ChemBase编号: 436077
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12c(ncnc1CCNCC2)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2ncnc3c2CCNCC3)nc2c1CCCC2
• InChI: InChI=1S/C18H24N6/c1-12-13-4-2-3-5-16(13)24-17(23-12)10-20-18-14-6-8-19-9-7-15(14)21-11-22-18/h11,19H,2-10H2,1H3,(H,20,21,22)
• InChIKey: VXLMIJKVZUSPDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.058508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4748515
• LogD (pH = 7.4): -0.2754955
• Log P: 1.8140475
• 摩尔折射率: 96.4019 cm^3
• 极化性: 35.571762 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.02
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 3