2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 508830
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1c2c(sc1)CCCC2
• Canonical SMILES: Cc1nc(NCc2csc3c2CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H24N4S/c1-12-21-16-7-9-19-8-6-15(16)18(22-12)20-10-13-11-23-17-5-3-2-4-14(13)17/h11,19H,2-10H2,1H3,(H,20,21,22)
• InChIKey: FHKVSZHBOBAPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.594807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27534312
• LogD (pH = 7.4): 1.5197977
• Log P: 3.65011
• 摩尔折射率: 97.7275 cm^3
• 极化性: 36.00087 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.6
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3