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

• ChemBase编号: 493915
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1c(nc2c(c1NCCCc1c(ncs1)C)CCNCC2)C1CC1
• Canonical SMILES: Cc1ncsc1CCCNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C18H25N5S/c1-12-16(24-11-21-12)3-2-8-20-18-14-6-9-19-10-7-15(14)22-17(23-18)13-4-5-13/h11,13,19H,2-10H2,1H3,(H,20,22,23)
• InChIKey: AUQGVTANQGYQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-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: 2
• LogD (pH = 5.5): -0.61832297
• LogD (pH = 7.4): 0.5839723
• Log P: 2.7077277
• 摩尔折射率: 99.6946 cm^3
• 极化性: 36.975098 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.42
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6