4-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 673200
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C18H29N5O/c1-12(2)16-11-23(8-4-7-22(16)10-14-5-6-14)17(24)15-9-13(3)20-18(19)21-15/h9,12,14,16H,4-8,10-11H2,1-3H3,(H2,19,20,21)
• InChIKey: BKBLMRMXLMXKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-6-methylpyrimidin-2-amine
• 别名: 4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.177488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6279145
• LogD (pH = 7.4): -0.2148365
• Log P: 1.7065353
• 摩尔折射率: 96.7319 cm^3
• 极化性: 36.453125 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.45
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4