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

• ChemBase编号: 736332
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N(Cc1nccs1)C
• Canonical SMILES: CN(c1nc(CC2CC2)nc2c1CCNCC2)Cc1nccs1
• InChI: InChI=1S/C17H23N5S/c1-22(11-16-19-8-9-23-16)17-13-4-6-18-7-5-14(13)20-15(21-17)10-12-2-3-12/h8-9,12,18H,2-7,10-11H2,1H3
• InChIKey: WDGKFJZCGBDOCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65369445
• LogD (pH = 7.4): 0.5522777
• Log P: 2.6724133
• 摩尔折射率: 93.9459 cm^3
• 极化性: 35.29899 Å^3
• 极化表面积: 53.94 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: 1.93
• LOG S: -2.24
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5